<?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: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="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">MIN</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Def2SVP scrf=(cpcm,solvent=acetonitrile)</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00019197"
                              y3="0.00597102"
                              z3="0.24228086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.6740102"
                              y3="0.01034546"
                              z3="-1.98163831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67454278"
                              y3="0.01065525"
                              z3="-1.9813497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3818742"
                              y3="0.01247261"
                              z3="-2.80642104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.38280553"
                              y3="0.01272651"
                              z3="-2.80579403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10075965"
                              y3="0.00806121"
                              z3="-0.65489877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10077539"
                              y3="0.00771909"
                              z3="-0.65533025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.44864641"
                              y3="0.00304516"
                              z3="-0.24285759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.10420586"
                              y3="-1.22196372"
                              z3="-0.03924221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.10978983"
                              y3="1.22307051"
                              z3="-0.02857118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.43821337"
                              y3="-1.20612602"
                              z3="0.37558977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4439247"
                              y3="1.19730817"
                              z3="0.38595829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.12384898"
                              y3="-0.0068744"
                              z3="0.59445253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.95618851"
                              y3="-2.15721739"
                              z3="0.53329514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.96639249"
                              y3="2.14456662"
                              z3="0.55165842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.44854025"
                              y3="0.00257767"
                              z3="-0.24212625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.10226767"
                              y3="-1.22266121"
                              z3="-0.03391314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11152411"
                              y3="1.22239259"
                              z3="-0.03254408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.43654816"
                              y3="-1.2071429"
                              z3="0.38008731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.44576968"
                              y3="1.19630904"
                              z3="0.38156876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.12407135"
                              y3="-0.00808637"
                              z3="0.59406409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.95331418"
                              y3="-2.15837933"
                              z3="0.54088053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.96960303"
                              y3="2.14342692"
                              z3="0.5437008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.35795875"
                              y3="-2.51360904"
                              z3="-0.24639717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.37736928"
                              y3="2.51932075"
                              z3="-0.24451002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.01755909"
                              y3="2.61199825"
                              z3="-1.28119506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.36210644"
                              y3="-2.51320208"
                              z3="-0.25794386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.99838563"
                              y3="-2.59646152"
                              z3="-1.2940577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.37366749"
                              y3="2.51973283"
                              z3="-0.23482726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.49416106"
                              y3="2.56327089"
                              z3="0.42749629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.01890864"
                              y3="3.3837661"
                              z3="-0.02355286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-1.99989988"
                              y3="2.60942054"
                              z3="-1.26676162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.01952107"
                              y3="3.3829723"
                              z3="-0.02249616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.48918087"
                              y3="2.56095654"
                              z3="0.40603613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.47637145"
                              y3="-2.55304828"
                              z3="0.41342352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.98628283"
                              y3="-2.59725727"
                              z3="-1.27962302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="2.99681971"
                              y3="-3.38270019"
                              z3="-0.03646367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.00003386"
                              y3="-3.38200364"
                              z3="-0.04401018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.47564123"
                              y3="-2.55406933"
                              z3="0.39506424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.55231715"
                              y3="-0.0129836"
                              z3="1.07320285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.59483662"
                              y3="-0.03351442"
                              z3="2.17435815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.09092028"
                              y3="0.88573352"
                              z3="0.74040173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.09393543"
                              y3="-0.89712985"
                              z3="0.70763782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.55282796"
                              y3="-0.01439929"
                              z3="1.07194666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.09303808"
                              y3="0.8813137"
                              z3="0.73368054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.59601954"
                              y3="-0.02869256"
                              z3="2.17317298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.09242026"
                              y3="-0.9017001"
                              z3="0.7110762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00016253"
                              y3="0.00271311"
                              z3="1.7099462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06257047"
                              y3="-0.00012744"
                              z3="2.32559899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06262292"
                              y3="0.00158695"
                              z3="2.32499815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,.006,.2423;-.674,.0103,-1.9816;.6745,.0107,-1.9813;-1.3819,.0125,-2.8064;1.3828,.0127,-2.8058;1.1008,.0081,-.6549;-1.1008,.0077,-.6553;-2.4486,.003,-.2429;-3.1042,-1.222,-.0392;-3.1098,1.2231,-.0286;-4.4382,-1.2061,.3756;-4.4439,1.1973,.386;-5.1238,-.0069,.5945;-4.9562,-2.1572,.5333;-4.9664,2.1446,.5517;2.4485,.0026,-.2421;3.1023,-1.2227,-.0339;3.1115,1.2224,-.0325;4.4365,-1.2071,.3801;4.4458,1.1963,.3816;5.1241,-.0081,.5941;4.9533,-2.1584,.5409;4.9696,2.1434,.5437;2.358,-2.5136,-.2464;2.3774,2.5193,-.2445;2.0176,2.612,-1.2812;-2.3621,-2.5132,-.2579;-1.9984,-2.5965,-1.2941;-2.3737,2.5197,-.2348;-1.4942,2.5633,.4275;-3.0189,3.3838,-.0236;-1.9999,2.6094,-1.2668;3.0195,3.383,-.0225;1.4892,2.561,.406;1.4764,-2.553,.4134;1.9863,-2.5973,-1.2796;2.9968,-3.3827,-.0365;-3,-3.382,-.044;-1.4756,-2.5541,.3951;-6.5523,-.013,1.0732;-6.5948,-.0335,2.1744;-7.0909,.8857,.7404;-7.0939,-.8971,.7076;6.5528,-.0144,1.0719;7.093,.8813,.7337;6.596,-.0287,2.1732;7.0924,-.9017,.7111;-.0002,.0027,1.7099;-1.0626,-.0001,2.3256;1.0626,.0016,2.325;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.359830424710</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.004341787374 0.000897037608 0.033929997619 0.011772821518</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00011663"
                              y3="-0.00255905"
                              z3="0.26566527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67392829"
                              y3="0.02000838"
                              z3="-1.96433026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67428013"
                              y3="0.02065267"
                              z3="-1.96414667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37819439"
                              y3="0.02506461"
                              z3="-2.79257581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37878285"
                              y3="0.02606888"
                              z3="-2.7921936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10456333"
                              y3="0.00553054"
                              z3="-0.63763459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1045572"
                              y3="0.00468478"
                              z3="-0.63792734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45887077"
                              y3="0.00160427"
                              z3="-0.23648738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.12120009"
                              y3="-1.22138898"
                              z3="-0.04181059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.12511361"
                              y3="1.22070913"
                              z3="-0.0317854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.45722113"
                              y3="-1.20550607"
                              z3="0.36799125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.46158992"
                              y3="1.19668953"
                              z3="0.37712113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14300186"
                              y3="-0.00638672"
                              z3="0.5880497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.97633096"
                              y3="-2.15657044"
                              z3="0.52286168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.98418154"
                              y3="2.14463866"
                              z3="0.53921365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45880927"
                              y3="0.00187905"
                              z3="-0.23597416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.11871092"
                              y3="-1.22137548"
                              z3="-0.03460418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.12749514"
                              y3="1.22074682"
                              z3="-0.03802718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.45494384"
                              y3="-1.20589927"
                              z3="0.37441058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.46396439"
                              y3="1.19629983"
                              z3="0.37098822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14314231"
                              y3="-0.0069661"
                              z3="0.58790573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.97237349"
                              y3="-2.15714713"
                              z3="0.5337453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.98832899"
                              y3="2.14406929"
                              z3="0.52831388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.37307637"
                              y3="-2.51009253"
                              z3="-0.24867639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.39307779"
                              y3="2.51558182"
                              z3="-0.25686409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.03790758"
                              y3="2.60298532"
                              z3="-1.29571142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.37870874"
                              y3="-2.51057091"
                              z3="-0.26453574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.02033318"
                              y3="-2.59080865"
                              z3="-1.30283308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.38738131"
                              y3="2.51500874"
                              z3="-0.24158156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.50533319"
                              y3="2.55239608"
                              z3="0.41733409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.02846322"
                              y3="3.38175976"
                              z3="-0.02882042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.01726017"
                              y3="2.60128888"
                              z3="-1.27522563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.03172625"
                              y3="3.38175938"
                              z3="-0.03472161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.50183979"
                              y3="2.55407853"
                              z3="0.38904186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.488929"
                              y3="-2.54039304"
                              z3="0.4080154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.00498811"
                              y3="-2.59148256"
                              z3="-1.28344975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.00729046"
                              y3="-3.38184158"
                              z3="-0.03574873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.01206188"
                              y3="-3.38190971"
                              z3="-0.04742975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.48865091"
                              y3="-2.54385884"
                              z3="0.38363968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57056527"
                              y3="-0.01154331"
                              z3="1.07170203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.60981915"
                              y3="-0.03103085"
                              z3="2.17319355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11094968"
                              y3="0.88692458"
                              z3="0.74085737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.11469031"
                              y3="-0.89576724"
                              z3="0.70979777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57094898"
                              y3="-0.01242139"
                              z3="1.07084204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.11304674"
                              y3="0.88304669"
                              z3="0.73471116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.61079489"
                              y3="-0.02590294"
                              z3="2.17240018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.11299907"
                              y3="-0.89978356"
                              z3="0.71352561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00037884"
                              y3="-0.01260398"
                              z3="1.7394269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06257437"
                              y3="-0.01290149"
                              z3="2.35846495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0615865"
                              y3="-0.01268104"
                              z3="2.35892815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.0026,.2657;-.6739,.02,-1.9643;.6743,.0207,-1.9641;-1.3782,.0251,-2.7926;1.3788,.0261,-2.7922;1.1046,.0055,-.6376;-1.1046,.0047,-.6379;-2.4589,.0016,-.2365;-3.1212,-1.2214,-.0418;-3.1251,1.2207,-.0318;-4.4572,-1.2055,.368;-4.4616,1.1967,.3771;-5.143,-.0064,.588;-4.9763,-2.1566,.5229;-4.9842,2.1446,.5392;2.4588,.0019,-.236;3.1187,-1.2214,-.0346;3.1275,1.2207,-.038;4.4549,-1.2059,.3744;4.464,1.1963,.371;5.1431,-.007,.5879;4.9724,-2.1571,.5337;4.9883,2.1441,.5283;2.3731,-2.5101,-.2487;2.3931,2.5156,-.2569;2.0379,2.603,-1.2957;-2.3787,-2.5106,-.2645;-2.0203,-2.5908,-1.3028;-2.3874,2.515,-.2416;-1.5053,2.5524,.4173;-3.0285,3.3818,-.0288;-2.0173,2.6013,-1.2752;3.0317,3.3818,-.0347;1.5018,2.5541,.389;1.4889,-2.5404,.408;2.005,-2.5915,-1.2834;3.0073,-3.3818,-.0357;-3.0121,-3.3819,-.0474;-1.4887,-2.5439,.3836;-6.5706,-.0115,1.0717;-6.6098,-.031,2.1732;-7.1109,.8869,.7409;-7.1147,-.8958,.7098;6.5709,-.0124,1.0708;7.113,.883,.7347;6.6108,-.0259,2.1724;7.113,-.8998,.7135;-.0004,-.0126,1.7394;-1.0626,-.0129,2.3585;1.0616,-.0127,2.3589;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360221567382</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.002318116178 0.000295035718 0.071751102146 0.017041348559</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00059899"
                              y3="-0.04224851"
                              z3="0.27838151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.673884"
                              y3="0.07174978"
                              z3="-1.95155992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67423724"
                              y3="0.07260992"
                              z3="-1.95107873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37776552"
                              y3="0.0949159"
                              z3="-2.78002183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37868424"
                              y3="0.09632231"
                              z3="-2.77905799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10508864"
                              y3="-0.00809879"
                              z3="-0.62505296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10561223"
                              y3="-0.00919416"
                              z3="-0.62586015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.461244"
                              y3="-0.00408876"
                              z3="-0.22865518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.12836954"
                              y3="-1.22427256"
                              z3="-0.03244801">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.12691619"
                              y3="1.21738138"
                              z3="-0.03526286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46562041"
                              y3="-1.2041112"
                              z3="0.37255184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.46604047"
                              y3="1.19781198"
                              z3="0.36693044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.15020812"
                              y3="-0.00262578"
                              z3="0.58381741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.98755888"
                              y3="-2.15349944"
                              z3="0.52827931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.98819196"
                              y3="2.14755779"
                              z3="0.52017565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46055065"
                              y3="-0.00339083"
                              z3="-0.2273996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12486269"
                              y3="-1.22383948"
                              z3="-0.02253343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.12952193"
                              y3="1.21784839"
                              z3="-0.04352047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46230667"
                              y3="-1.20393999"
                              z3="0.38169573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.46863962"
                              y3="1.1978382"
                              z3="0.35890688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14991791"
                              y3="-0.00264031"
                              z3="0.58429489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98224373"
                              y3="-2.15346657"
                              z3="0.54321206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.99315517"
                              y3="2.14740825"
                              z3="0.5052177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38232779"
                              y3="-2.51402408"
                              z3="-0.23461269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.39767005"
                              y3="2.51277331"
                              z3="-0.27526735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.05139761"
                              y3="2.59477929"
                              z3="-1.31777363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.38852959"
                              y3="-2.51449194"
                              z3="-0.25388952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.03534803"
                              y3="-2.5967418"
                              z3="-1.2938401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.38959225"
                              y3="2.51121591"
                              z3="-0.25370803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.50251205"
                              y3="2.5549245"
                              z3="0.39725885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.02997815"
                              y3="3.37810987"
                              z3="-0.03955584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.0281826"
                              y3="2.59504018"
                              z3="-1.2908227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.0372782"
                              y3="3.3786515"
                              z3="-0.05489801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.50160876"
                              y3="2.56244856"
                              z3="0.36231216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.49608725"
                              y3="-2.54172314"
                              z3="0.41929259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.01798781"
                              y3="-2.59717014"
                              z3="-1.2705832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.01695313"
                              y3="-3.38447653"
                              z3="-0.01803282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.02123067"
                              y3="-3.3849912"
                              z3="-0.0318123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.49551572"
                              y3="-2.54350476"
                              z3="0.39053058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57884866"
                              y3="-0.00340485"
                              z3="1.06471225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.61974876"
                              y3="-0.01857132"
                              z3="2.16624897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11781372"
                              y3="0.89437421"
                              z3="0.72972726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.12382032"
                              y3="-0.8884591"
                              z3="0.70595323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57883172"
                              y3="-0.0035972"
                              z3="1.06437107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.11937895"
                              y3="0.89126292"
                              z3="0.72418106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62041403"
                              y3="-0.01294379"
                              z3="2.16594112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.12182053"
                              y3="-0.8916623"
                              z3="0.71004808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00166364"
                              y3="-0.08435509"
                              z3="1.75007862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06400622"
                              y3="-0.08302025"
                              z3="2.36839886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05996591"
                              y3="-0.08238692"
                              z3="2.36978102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0006,-.0422,.2784;-.6739,.0717,-1.9516;.6742,.0726,-1.9511;-1.3778,.0949,-2.78;1.3787,.0963,-2.7791;1.1051,-.0081,-.6251;-1.1056,-.0092,-.6259;-2.4612,-.0041,-.2287;-3.1284,-1.2243,-.0324;-3.1269,1.2174,-.0353;-4.4656,-1.2041,.3726;-4.466,1.1978,.3669;-5.1502,-.0026,.5838;-4.9876,-2.1535,.5283;-4.9882,2.1476,.5202;2.4606,-.0034,-.2274;3.1249,-1.2238,-.0225;3.1295,1.2178,-.0435;4.4623,-1.2039,.3817;4.4686,1.1978,.3589;5.1499,-.0026,.5843;4.9822,-2.1535,.5432;4.9932,2.1474,.5052;2.3823,-2.514,-.2346;2.3977,2.5128,-.2753;2.0514,2.5948,-1.3178;-2.3885,-2.5145,-.2539;-2.0353,-2.5967,-1.2938;-2.3896,2.5112,-.2537;-1.5025,2.5549,.3973;-3.03,3.3781,-.0396;-2.0282,2.595,-1.2908;3.0373,3.3787,-.0549;1.5016,2.5624,.3623;1.4961,-2.5417,.4193;2.018,-2.5972,-1.2706;3.017,-3.3845,-.018;-3.0212,-3.385,-.0318;-1.4955,-2.5435,.3905;-6.5788,-.0034,1.0647;-6.6197,-.0186,2.1662;-7.1178,.8944,.7297;-7.1238,-.8885,.706;6.5788,-.0036,1.0644;7.1194,.8913,.7242;6.6204,-.0129,2.1659;7.1218,-.8917,.71;-.0017,-.0844,1.7501;-1.064,-.083,2.3684;1.06,-.0824,2.3698;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360305792278</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.004195694596 0.000574614415 0.084716510766 0.024540979715</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
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                              x3="-0.00048637"
                              y3="-0.04702003"
                              z3="0.30582544">
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                              x3="-0.67431379"
                              y3="0.11512034"
                              z3="-1.92285561">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67349532"
                              y3="0.12463686"
                              z3="-1.9227884">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37794143"
                              y3="0.15722543"
                              z3="-2.75126092">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37715193"
                              y3="0.1745217"
                              z3="-2.7511505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10614875"
                              y3="-0.0027166"
                              z3="-0.59881586">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10694291"
                              y3="-0.01853296"
                              z3="-0.59897685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46511029"
                              y3="-0.0139369"
                              z3="-0.20890545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-3.13878919"
                              y3="-1.23372752"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.1332077"
                              y3="1.20711253"
                              z3="-0.01906046">
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                              id="a11"
                              x3="-4.48074016"
                              y3="-1.212647"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.47719432"
                              y3="1.18832256"
                              z3="0.36724095">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16583916"
                              y3="-0.0114283"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.00765275"
                              y3="-2.16175327"
                              z3="0.50239049">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.99998147"
                              y3="2.13847023"
                              z3="0.51614278">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46424997"
                              y3="0.00019259"
                              z3="-0.20874407">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12446338"
                              y3="-1.22104411"
                              z3="0.00887774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.146507"
                              y3="1.21978209"
                              z3="-0.05866961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46607144"
                              y3="-1.20261221"
                              z3="0.3996201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4903338"
                              y3="1.19811408"
                              z3="0.32982148">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16488422"
                              y3="-0.00248913"
                              z3="0.5736622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98244512"
                              y3="-2.15285707"
                              z3="0.56880574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.023943"
                              y3="2.14707551"
                              z3="0.4494941">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.37847264"
                              y3="-2.51154699"
                              z3="-0.18755286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.42962491"
                              y3="2.51819609"
                              z3="-0.3234035">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12609442"
                              y3="2.59779049"
                              z3="-1.38101145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.40917577"
                              y3="-2.52714243"
                              z3="-0.26970905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.0545769"
                              y3="-2.59276869"
                              z3="-1.31046152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.39493743"
                              y3="2.50121158"
                              z3="-0.23101641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.50030719"
                              y3="2.53335665"
                              z3="0.41037361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.03073293"
                              y3="3.36752802"
                              z3="-0.00051854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.04581839"
                              y3="2.59553002"
                              z3="-1.27182708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.06735918"
                              y3="3.38054922"
                              z3="-0.08395934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.5086515"
                              y3="2.5812571"
                              z3="0.27759565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.50665707"
                              y3="-2.54393945"
                              z3="0.48515457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.99183306"
                              y3="-2.59120678"
                              z3="-1.21581459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.01959916"
                              y3="-3.38135055"
                              z3="0.01147894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.05287596"
                              y3="-3.39439295"
                              z3="-0.06796939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.51867759"
                              y3="-2.58483967"
                              z3="0.37493314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5997594"
                              y3="-0.01076648"
                              z3="1.03817882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65241306"
                              y3="-0.0240359"
                              z3="2.13932031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.13473561"
                              y3="0.88705075"
                              z3="0.69658182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.14208188"
                              y3="-0.89570388"
                              z3="0.67523921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59857528"
                              y3="-0.00547983"
                              z3="1.03997403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.13688872"
                              y3="0.88980673"
                              z3="0.69739537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65078561"
                              y3="-0.01845087"
                              z3="2.14110242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.13787354"
                              y3="-0.89293453"
                              z3="0.67835864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00162153"
                              y3="-0.09159684"
                              z3="1.77683829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06413484"
                              y3="-0.1175926"
                              z3="2.39472004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06006856"
                              y3="-0.10425366"
                              z3="2.39638101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0005,-.047,.3058;-.6743,.1151,-1.9229;.6735,.1246,-1.9228;-1.3779,.1572,-2.7513;1.3772,.1745,-2.7512;1.1061,-.0027,-.5988;-1.1069,-.0185,-.599;-2.4651,-.0139,-.2089;-3.1388,-1.2337,-.0299;-3.1332,1.2071,-.0191;-4.4807,-1.2126,.3614;-4.4772,1.1883,.3672;-5.1658,-.0114,.5725;-5.0077,-2.1618,.5024;-5,2.1385,.5161;2.4642,.0002,-.2087;3.1245,-1.221,.0089;3.1465,1.2198,-.0587;4.4661,-1.2026,.3996;4.4903,1.1981,.3298;5.1649,-.0025,.5737;4.9824,-2.1529,.5688;5.0239,2.1471,.4495;2.3785,-2.5115,-.1876;2.4296,2.5182,-.3234;2.1261,2.5978,-1.381;-2.4092,-2.5271,-.2697;-2.0546,-2.5928,-1.3105;-2.3949,2.5012,-.231;-1.5003,2.5334,.4104;-3.0307,3.3675,-.0005;-2.0458,2.5955,-1.2718;3.0674,3.3805,-.084;1.5087,2.5813,.2776;1.5067,-2.5439,.4852;1.9918,-2.5912,-1.2158;3.0196,-3.3814,.0115;-3.0529,-3.3944,-.068;-1.5187,-2.5848,.3749;-6.5998,-.0108,1.0382;-6.6524,-.024,2.1393;-7.1347,.8871,.6966;-7.1421,-.8957,.6752;6.5986,-.0055,1.04;7.1369,.8898,.6974;6.6508,-.0185,2.1411;7.1379,-.8929,.6784;-.0016,-.0916,1.7768;-1.0641,-.1176,2.3947;1.0601,-.1043,2.3964;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360441620341</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.007874108156 0.001041121302 0.117033503588 0.035408076610</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              x3="0.00218997"
                              y3="0.06432212"
                              z3="0.34462953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67576195"
                              y3="0.05078532"
                              z3="-1.86444219">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67052504"
                              y3="0.04353937"
                              z3="-1.86583693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
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                              x3="-1.37382995"
                              y3="0.16200102"
                              z3="-2.6942524">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.36592355"
                              y3="0.14912841"
                              z3="-2.69670073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11388132"
                              y3="0.01297922"
                              z3="-0.56775661">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11264776"
                              y3="0.02957531"
                              z3="-0.56592757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.47464896"
                              y3="0.00724311"
                              z3="-0.18723901">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.14577246"
                              y3="-1.21610046"
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.16270657"
                              y3="1.22111095"
                              z3="-0.02597579">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49398115"
                              y3="-1.19939898"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.50816743"
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                              z3="0.35196146">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.19052142"
                              y3="-0.0025401"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.01887426"
                              y3="-2.1502605"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.03843942"
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                              z3="0.48046558">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.47425253"
                              y3="-0.00388171"
                              z3="-0.19028583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14476978"
                              y3="-1.22539741"
                              z3="0.00548185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.16162052"
                              y3="1.2095518"
                              z3="-0.04285815">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49246621"
                              y3="-1.20281965"
                              z3="0.38515776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.50611041"
                              y3="1.19084961"
                              z3="0.33785369">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1887483"
                              y3="-0.00478916"
                              z3="0.5717222">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.01877181"
                              y3="-2.1511361"
                              z3="0.53465418">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.03447762"
                              y3="2.14017657"
                              z3="0.45693012">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.43127777"
                              y3="-2.52998978"
                              z3="-0.24321847">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.44229409"
                              y3="2.49937645"
                              z3="-0.30199212">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12334503"
                              y3="2.57335832"
                              z3="-1.34984971">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.42415219"
                              y3="-2.51433951"
                              z3="-0.25765413">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10285984"
                              y3="-2.58687356"
                              z3="-1.30943749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.44676826"
                              y3="2.51792456"
                              z3="-0.28378225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.52685039"
                              y3="2.56576416"
                              z3="0.31802714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.08024696"
                              y3="3.38223935"
                              z3="-0.04520278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13327971"
                              y3="2.59504946"
                              z3="-1.33774145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.06873357"
                              y3="3.37086458"
                              z3="-0.06843238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.52849423"
                              y3="2.5256438"
                              z3="0.30639127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.52024513"
                              y3="-2.63221503"
                              z3="0.36812107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10860665"
                              y3="-2.59820696"
                              z3="-1.29509942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.08714095"
                              y3="-3.3857976"
                              z3="-0.03125306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.06877428"
                              y3="-3.37654837"
                              z3="-0.03747143">
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                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.51437351"
                              y3="-2.58766447"
                              z3="0.35780373">
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                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.62514145"
                              y3="-0.00336084"
                              z3="1.03579448">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67695697"
                              y3="-0.02024881"
                              z3="2.13689711">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.16045992"
                              y3="0.89664218"
                              z3="0.7001112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17180331"
                              y3="-0.88525215"
                              z3="0.6716997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.62336453"
                              y3="0.00238663"
                              z3="1.0389174">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.15558497"
                              y3="0.90186546"
                              z3="0.69621754">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67583475"
                              y3="-0.00573485"
                              z3="2.14020339">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17317273"
                              y3="-0.88017301"
                              z3="0.68113715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00634996"
                              y3="0.01365622"
                              z3="1.81779517">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05805821"
                              y3="-0.16570005"
                              z3="2.43296481">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06902448"
                              y3="-0.18826879"
                              z3="2.43521662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0022,.0643,.3446;-.6758,.0508,-1.8644;.6705,.0435,-1.8658;-1.3738,.162,-2.6943;1.3659,.1491,-2.6967;1.1139,.013,-.5678;-1.1126,.0296,-.5659;-2.4746,.0072,-.1872;-3.1458,-1.2161,-.0098;-3.1627,1.2211,-.026;-4.494,-1.1994,.3671;-4.5082,1.1979,.352;-5.1905,-.0025,.569;-5.0189,-2.1503,.5049;-5.0384,2.1468,.4805;2.4743,-.0039,-.1903;3.1448,-1.2254,.0055;3.1616,1.2096,-.0429;4.4925,-1.2028,.3852;4.5061,1.1908,.3379;5.1887,-.0048,.5717;5.0188,-2.1511,.5347;5.0345,2.1402,.4569;2.4313,-2.53,-.2432;2.4423,2.4994,-.302;2.1233,2.5734,-1.3498;-2.4242,-2.5143,-.2577;-2.1029,-2.5869,-1.3094;-2.4468,2.5179,-.2838;-1.5269,2.5658,.318;-3.0802,3.3822,-.0452;-2.1333,2.595,-1.3377;3.0687,3.3709,-.0684;1.5285,2.5256,.3064;1.5202,-2.6322,.3681;2.1086,-2.5982,-1.2951;3.0871,-3.3858,-.0313;-3.0688,-3.3765,-.0375;-1.5144,-2.5877,.3578;-6.6251,-.0034,1.0358;-6.677,-.0202,2.1369;-7.1605,.8966,.7001;-7.1718,-.8853,.6717;6.6234,.0024,1.0389;7.1556,.9019,.6962;6.6758,-.0057,2.1402;7.1732,-.8802,.6811;.0063,.0137,1.8178;-1.0581,-.1657,2.433;1.069,-.1883,2.4352;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.356161978156</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.039632758380 0.007163511613 0.073980242835 0.011802587153</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00160241"
                              y3="-0.00160946"
                              z3="0.33704839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67539758"
                              y3="0.08080801"
                              z3="-1.88372624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6714358"
                              y3="0.07289661"
                              z3="-1.88522693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37758763"
                              y3="0.15197335"
                              z3="-2.70904131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37142203"
                              y3="0.13878795"
                              z3="-2.71216817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10885665"
                              y3="0.00215184"
                              z3="-0.56953372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10853283"
                              y3="0.01857582"
                              z3="-0.56714202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.47114621"
                              y3="0.00526412"
                              z3="-0.18557194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.14234797"
                              y3="-1.21752828"
                              z3="-0.00905083">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.15519285"
                              y3="1.22171337"
                              z3="-0.02232795">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48866953"
                              y3="-1.20028647"
                              z3="0.37002514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.50134381"
                              y3="1.19856521"
                              z3="0.35514198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.18342348"
                              y3="-0.0026358"
                              z3="0.57068456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0125892"
                              y3="-2.15142351"
                              z3="0.50820173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.03236529"
                              y3="2.14701196"
                              z3="0.48454805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.47105009"
                              y3="-0.00728051"
                              z3="-0.18865951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14189"
                              y3="-1.22783416"
                              z3="0.00505717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.15471505"
                              y3="1.21025617"
                              z3="-0.0389375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48721087"
                              y3="-1.20459515"
                              z3="0.38821446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.5001941"
                              y3="1.19250337"
                              z3="0.34008256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.18197981"
                              y3="-0.00489901"
                              z3="0.57324811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.01161864"
                              y3="-2.15330472"
                              z3="0.53992627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.03016166"
                              y3="2.14234543"
                              z3="0.45826803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.42557311"
                              y3="-2.52959485"
                              z3="-0.23824247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.43256548"
                              y3="2.50269425"
                              z3="-0.29811505">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12062802"
                              y3="2.57812846"
                              z3="-1.35105109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.41917102"
                              y3="-2.51400265"
                              z3="-0.25549201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.09245547"
                              y3="-2.5866661"
                              z3="-1.30522824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.43675497"
                              y3="2.51933525"
                              z3="-0.27584366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.51862715"
                              y3="2.57369893"
                              z3="0.32909587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.07370907"
                              y3="3.3823041"
                              z3="-0.03775577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12688762"
                              y3="2.59966456"
                              z3="-1.33092119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.06353468"
                              y3="3.37102312"
                              z3="-0.06334005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.51658029"
                              y3="2.54587513"
                              z3="0.30860249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.52173261"
                              y3="-2.61134128"
                              z3="0.38545901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.09490094"
                              y3="-2.60036192"
                              z3="-1.28676277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.07939818"
                              y3="-3.38722481"
                              z3="-0.02653293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.06317134"
                              y3="-3.37724555"
                              z3="-0.03650686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.51295052"
                              y3="-2.57728954"
                              z3="0.36688955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61896268"
                              y3="-0.00481312"
                              z3="1.03298772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6736446"
                              y3="-0.02236347"
                              z3="2.13396963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.15348294"
                              y3="0.89473126"
                              z3="0.69509753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.1624524"
                              y3="-0.8876227"
                              z3="0.66631544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61728163"
                              y3="0.00062233"
                              z3="1.03635752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.14874814"
                              y3="0.89959383"
                              z3="0.69183153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67205486"
                              y3="-0.00847889"
                              z3="2.13746664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.16393313"
                              y3="-0.8828506"
                              z3="0.67607063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00485411"
                              y3="-0.06032402"
                              z3="1.81296796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05719405"
                              y3="-0.12796855"
                              z3="2.42493779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06626751"
                              y3="-0.14689596"
                              z3="2.42373425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0016,-.0016,.337;-.6754,.0808,-1.8837;.6714,.0729,-1.8852;-1.3776,.152,-2.709;1.3714,.1388,-2.7122;1.1089,.0022,-.5695;-1.1085,.0186,-.5671;-2.4711,.0053,-.1856;-3.1423,-1.2175,-.0091;-3.1552,1.2217,-.0223;-4.4887,-1.2003,.37;-4.5013,1.1986,.3551;-5.1834,-.0026,.5707;-5.0126,-2.1514,.5082;-5.0324,2.147,.4845;2.4711,-.0073,-.1887;3.1419,-1.2278,.0051;3.1547,1.2103,-.0389;4.4872,-1.2046,.3882;4.5002,1.1925,.3401;5.182,-.0049,.5732;5.0116,-2.1533,.5399;5.0302,2.1423,.4583;2.4256,-2.5296,-.2382;2.4326,2.5027,-.2981;2.1206,2.5781,-1.3511;-2.4192,-2.514,-.2555;-2.0925,-2.5867,-1.3052;-2.4368,2.5193,-.2758;-1.5186,2.5737,.3291;-3.0737,3.3823,-.0378;-2.1269,2.5997,-1.3309;3.0635,3.371,-.0633;1.5166,2.5459,.3086;1.5217,-2.6113,.3855;2.0949,-2.6004,-1.2868;3.0794,-3.3872,-.0265;-3.0632,-3.3772,-.0365;-1.513,-2.5773,.3669;-6.619,-.0048,1.033;-6.6736,-.0224,2.134;-7.1535,.8947,.6951;-7.1625,-.8876,.6663;6.6173,.0006,1.0364;7.1487,.8996,.6918;6.6721,-.0085,2.1375;7.1639,-.8829,.6761;.0049,-.0603,1.813;-1.0572,-.128,2.4249;1.0663,-.1469,2.4237;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.359676793483</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.011690689142 0.001990235892 0.063991860276 0.017022013743</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.000267"
                              y3="-0.06552208"
                              z3="0.32608846">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67421639"
                              y3="0.14479987"
                              z3="-1.9034743">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67341403"
                              y3="0.13220707"
                              z3="-1.90416131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37941375"
                              y3="0.19855949"
                              z3="-2.73001246">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37821029"
                              y3="0.17433863"
                              z3="-2.73144659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.10665502"
                              y3="-0.02773634"
                              z3="-0.57937141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10757676"
                              y3="-0.00491987"
                              z3="-0.57828005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46830952"
                              y3="0.00075699"
                              z3="-0.19433656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.13787343"
                              y3="-1.21976134"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.14688537"
                              y3="1.2200299"
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48163356"
                              y3="-1.20234349"
                              z3="0.37800588">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.49356523"
                              y3="1.19790252"
                              z3="0.34793786">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17576287"
                              y3="-0.00255853"
                              z3="0.56851193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.00349048"
                              y3="-2.1529775"
                              z3="0.52566906">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.02407482"
                              y3="2.14669326"
                              z3="0.47705761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46728253"
                              y3="-0.01596954"
                              z3="-0.19486093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14096603"
                              y3="-1.23318142"
                              z3="0.00249303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14230645"
                              y3="1.20660131"
                              z3="-0.03914227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48420888"
                              y3="-1.20863005"
                              z3="0.38737422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4888687"
                              y3="1.19124466"
                              z3="0.34010176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17446781"
                              y3="-0.00548133"
                              z3="0.57027675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.00901608"
                              y3="-2.15658836"
                              z3="0.54225522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.01670538"
                              y3="2.14251452"
                              z3="0.4617035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.41044991"
                              y3="-2.52756792"
                              z3="-0.22127385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.41867646"
                              y3="2.50186746"
                              z3="-0.29591916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1116926"
                              y3="2.58232125"
                              z3="-1.35154697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.39913048"
                              y3="-2.50889023"
                              z3="-0.23078526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.06322194"
                              y3="-2.59007992"
                              z3="-1.27652385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.42605597"
                              y3="2.5184944"
                              z3="-0.27741822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.5085972"
                              y3="2.57070181"
                              z3="0.32788128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.06271772"
                              y3="3.38065206"
                              z3="-0.03347881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11822753"
                              y3="2.60691284"
                              z3="-1.33181445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.05305136"
                              y3="3.36687596"
                              z3="-0.05721762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.50020676"
                              y3="2.5576055"
                              z3="0.30773899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.50976428"
                              y3="-2.56510017"
                              z3="0.41140057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.07337786"
                              y3="-2.61109553"
                              z3="-1.26650668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.04833104"
                              y3="-3.39304665"
                              z3="0.00622133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.02939581"
                              y3="-3.37954082"
                              z3="-0.0014218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.4968215"
                              y3="-2.53651357"
                              z3="0.40051767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61254207"
                              y3="-0.00573075"
                              z3="1.02559288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67185102"
                              y3="-0.02483892"
                              z3="2.12630877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.14702131"
                              y3="0.89268476"
                              z3="0.68502743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.15147996"
                              y3="-0.8899043"
                              z3="0.65537529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61089338"
                              y3="-0.000543"
                              z3="1.02841346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.14260652"
                              y3="0.89687172"
                              z3="0.68094576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66952553"
                              y3="-0.01046639"
                              z3="2.12926554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.15301899"
                              y3="-0.8858318"
                              z3="0.66568082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0006227"
                              y3="-0.12167701"
                              z3="1.79536308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06291931"
                              y3="-0.1486672"
                              z3="2.41856721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06210743"
                              y3="-0.1813886"
                              z3="2.41782609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0003,-.0655,.3261;-.6742,.1448,-1.9035;.6734,.1322,-1.9042;-1.3794,.1986,-2.73;1.3782,.1743,-2.7314;1.1067,-.0277,-.5794;-1.1076,-.0049,-.5783;-2.4683,.0008,-.1943;-3.1379,-1.2198,-.0047;-3.1469,1.22,-.0309;-4.4816,-1.2023,.378;-4.4936,1.1979,.3479;-5.1758,-.0026,.5685;-5.0035,-2.153,.5257;-5.0241,2.1467,.4771;2.4673,-.016,-.1949;3.141,-1.2332,.0025;3.1423,1.2066,-.0391;4.4842,-1.2086,.3874;4.4889,1.1912,.3401;5.1745,-.0055,.5703;5.009,-2.1566,.5423;5.0167,2.1425,.4617;2.4104,-2.5276,-.2213;2.4187,2.5019,-.2959;2.1117,2.5823,-1.3515;-2.3991,-2.5089,-.2308;-2.0632,-2.5901,-1.2765;-2.4261,2.5185,-.2774;-1.5086,2.5707,.3279;-3.0627,3.3807,-.0335;-2.1182,2.6069,-1.3318;3.0531,3.3669,-.0572;1.5002,2.5576,.3077;1.5098,-2.5651,.4114;2.0734,-2.6111,-1.2665;3.0483,-3.393,.0062;-3.0294,-3.3795,-.0014;-1.4968,-2.5365,.4005;-6.6125,-.0057,1.0256;-6.6719,-.0248,2.1263;-7.147,.8927,.685;-7.1515,-.8899,.6554;6.6109,-.0005,1.0284;7.1426,.8969,.6809;6.6695,-.0105,2.1293;7.153,-.8858,.6657;-.0006,-.1217,1.7954;-1.0629,-.1487,2.4186;1.0621,-.1814,2.4178;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360308292440</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.010872687803 0.002009636121 0.086282873030 0.024545527968</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00044079"
                              y3="-0.05834717"
                              z3="0.32455468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67322169"
                              y3="0.1013715"
                              z3="-1.90034823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67427714"
                              y3="0.12804365"
                              z3="-1.90134666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37696558"
                              y3="0.14405362"
                              z3="-2.72792737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37764757"
                              y3="0.19425744"
                              z3="-2.72986175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10752552"
                              y3="0.01059294"
                              z3="-0.5815096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10695784"
                              y3="-0.04071503"
                              z3="-0.57980393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46602015"
                              y3="-0.0249023"
                              z3="-0.19361128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.14287573"
                              y3="-1.23902886"
                              z3="0.01407339">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.13608456"
                              y3="1.20161553"
                              z3="-0.04507183">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48805836"
                              y3="-1.20579929"
                              z3="0.39271268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.483587"
                              y3="1.19443643"
                              z3="0.33109765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17514953"
                              y3="0.00150158"
                              z3="0.56367985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.01765051"
                              y3="-2.15042235"
                              z3="0.55214906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.00729683"
                              y3="2.1491898"
                              z3="0.44720776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46688843"
                              y3="0.00820837"
                              z3="-0.19541094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.13646657"
                              y3="-1.21462948"
                              z3="-0.0163666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14381564"
                              y3="1.22548771"
                              z3="-0.01747234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48161264"
                              y3="-1.19990927"
                              z3="0.36259837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.49153703"
                              y3="1.20020352"
                              z3="0.35726733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17597097"
                              y3="-0.00183382"
                              z3="0.5612501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.00455156"
                              y3="-2.15174374"
                              z3="0.50115485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.02129934"
                              y3="2.14765715"
                              z3="0.49550707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.39918894"
                              y3="-2.50435065"
                              z3="-0.2477141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.41842779"
                              y3="2.52439885"
                              z3="-0.24554043">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12685434"
                              y3="2.63486686"
                              z3="-1.30370132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.41528687"
                              y3="-2.53944431"
                              z3="-0.19000554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.02837941"
                              y3="-2.6154464"
                              z3="-1.21834148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.40460541"
                              y3="2.49204695"
                              z3="-0.30318537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.47175031"
                              y3="2.52916022"
                              z3="0.28283214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.02565555"
                              y3="3.36133741"
                              z3="-0.04113244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1179415"
                              y3="2.58079713"
                              z3="-1.3651521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.04590623"
                              y3="3.38527018"
                              z3="0.02906525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.48929929"
                              y3="2.55609518"
                              z3="0.34605546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.50287603"
                              y3="-2.5414145"
                              z3="0.39040938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.05374399"
                              y3="-2.57893903"
                              z3="-1.29089834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.033285"
                              y3="-3.37490175"
                              z3="-0.03010166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.07196677"
                              y3="-3.4003035"
                              z3="-0.00196083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.54606605"
                              y3="-2.59777971"
                              z3="0.4832479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61517887"
                              y3="0.01427443"
                              z3="1.01112745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68323318"
                              y3="-0.01114458"
                              z3="2.11132942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.13539755"
                              y3="0.92160724"
                              z3="0.67160769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.16291052"
                              y3="-0.86055511"
                              z3="0.63129616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61573473"
                              y3="-0.00955116"
                              z3="1.00912627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.14899693"
                              y3="0.89008327"
                              z3="0.67004783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68298552"
                              y3="-0.03558236"
                              z3="2.10939229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.15089992"
                              y3="-0.89215837"
                              z3="0.62935594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00105128"
                              y3="-0.12183695"
                              z3="1.7950041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06104594"
                              y3="-0.16601515"
                              z3="2.41576619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0641321"
                              y3="-0.10571878"
                              z3="2.41259966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0004,-.0583,.3246;-.6732,.1014,-1.9003;.6743,.128,-1.9013;-1.377,.1441,-2.7279;1.3776,.1943,-2.7299;1.1075,.0106,-.5815;-1.107,-.0407,-.5798;-2.466,-.0249,-.1936;-3.1429,-1.239,.0141;-3.1361,1.2016,-.0451;-4.4881,-1.2058,.3927;-4.4836,1.1944,.3311;-5.1751,.0015,.5637;-5.0177,-2.1504,.5521;-5.0073,2.1492,.4472;2.4669,.0082,-.1954;3.1365,-1.2146,-.0164;3.1438,1.2255,-.0175;4.4816,-1.1999,.3626;4.4915,1.2002,.3573;5.176,-.0018,.5613;5.0046,-2.1517,.5012;5.0213,2.1477,.4955;2.3992,-2.5044,-.2477;2.4184,2.5244,-.2455;2.1269,2.6349,-1.3037;-2.4153,-2.5394,-.19;-2.0284,-2.6154,-1.2183;-2.4046,2.492,-.3032;-1.4718,2.5292,.2828;-3.0257,3.3613,-.0411;-2.1179,2.5808,-1.3652;3.0459,3.3853,.0291;1.4893,2.5561,.3461;1.5029,-2.5414,.3904;2.0537,-2.5789,-1.2909;3.0333,-3.3749,-.0301;-3.072,-3.4003,-.002;-1.5461,-2.5978,.4832;-6.6152,.0143,1.0111;-6.6832,-.0111,2.1113;-7.1354,.9216,.6716;-7.1629,-.8606,.6313;6.6157,-.0096,1.0091;7.149,.8901,.67;6.683,-.0356,2.1094;7.1509,-.8922,.6294;.0011,-.1218,1.795;-1.061,-.166,2.4158;1.0641,-.1057,2.4126;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360442469432</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.003431542043 0.000811680476 0.155900342396 0.035413979921</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              x3="-0.00105817"
                              y3="-0.04071744"
                              z3="0.32388627">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67154294"
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                              z3="-1.89219043">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67520859"
                              y3="0.12635041"
                              z3="-1.88951909">
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                        </atom>
                        <atom elementType="H"
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                              x3="-1.36981274"
                              y3="0.29995397"
                              z3="-2.72284676">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37588722"
                              y3="0.19824605"
                              z3="-2.71736672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10813688"
                              y3="-0.05156302"
                              z3="-0.5794848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10739363"
                              y3="0.04730178"
                              z3="-0.58374313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46417067"
                              y3="0.02710627"
                              z3="-0.19504402">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.11463784"
                              y3="-1.20289336"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.15907473"
                              y3="1.23776351"
                              z3="-0.04251245">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46017797"
                              y3="-1.19698669"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.50734788"
                              y3="1.20170384"
                              z3="0.32956938">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17396401"
                              y3="-0.00481732"
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                        </atom>
                        <atom elementType="H"
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                              x3="-4.97106417"
                              y3="-2.1524305"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.05058897"
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                              z3="0.44650099">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46517317"
                              y3="-0.04181985"
                              z3="-0.19061018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14130532"
                              y3="-1.25734841"
                              z3="0.0111536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.13485269"
                              y3="1.18444639"
                              z3="-0.03562671">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48879347"
                              y3="-1.22370208"
                              z3="0.38453088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4829874"
                              y3="1.17694906"
                              z3="0.33631311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17633586"
                              y3="-0.01678571"
                              z3="0.55849279">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.02128518"
                              y3="-2.16805708"
                              z3="0.53583656">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.00542512"
                              y3="2.1322154"
                              z3="0.45730301">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.41846716"
                              y3="-2.56086736"
                              z3="-0.20293115">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.39839317"
                              y3="2.4750011"
                              z3="-0.2765661">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.08367636"
                              y3="2.56490047"
                              z3="-1.32772417">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.36945445"
                              y3="-2.49300194"
                              z3="-0.19907093">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.98470657"
                              y3="-2.55898381"
                              z3="-1.22939933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.45148143"
                              y3="2.54372689"
                              z3="-0.28943528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.52611821"
                              y3="2.59960828"
                              z3="0.30116222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.0891975"
                              y3="3.39865677"
                              z3="-0.02885172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.15683572"
                              y3="2.64619007"
                              z3="-1.34552278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.02178047"
                              y3="3.34413345"
                              z3="-0.02912312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.48221392"
                              y3="2.5069865"
                              z3="0.33090793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.5422898"
                              y3="-2.63567963"
                              z3="0.45891326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.04194051"
                              y3="-2.6347126"
                              z3="-1.23524146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.07744872"
                              y3="-3.41940168"
                              z3="-0.01352203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.01420458"
                              y3="-3.36266029"
                              z3="-0.01321495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.4962808"
                              y3="-2.54899348"
                              z3="0.46851274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61571588"
                              y3="-0.02462046"
                              z3="1.0011307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6890506"
                              y3="-0.07204723"
                              z3="2.10046967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.14991786"
                              y3="0.87947036"
                              z3="0.67611758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.14672096"
                              y3="-0.90157518"
                              z3="0.60197324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61886486"
                              y3="-0.00336535"
                              z3="0.99829272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.13808114"
                              y3="0.90204334"
                              z3="0.65160849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69325322"
                              y3="-0.02309538"
                              z3="2.0981018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.16408939"
                              y3="-0.88004775"
                              z3="0.61968829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00331835"
                              y3="-0.13206711"
                              z3="1.79838631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0669198"
                              y3="-0.08013199"
                              z3="2.40390653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0569964"
                              y3="-0.17467727"
                              z3="2.40746528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0011,-.0407,.3239;-.6715,.1797,-1.8922;.6752,.1264,-1.8895;-1.3698,.3,-2.7228;1.3759,.1982,-2.7174;1.1081,-.0516,-.5795;-1.1074,.0473,-.5837;-2.4642,.0271,-.195;-3.1146,-1.2029,.0131;-3.1591,1.2378,-.0425;-4.4602,-1.197,.3915;-4.5073,1.2017,.3296;-5.174,-.0048,.5597;-4.9711,-2.1524,.5501;-5.0506,2.1447,.4465;2.4652,-.0418,-.1906;3.1413,-1.2573,.0112;3.1349,1.1844,-.0356;4.4888,-1.2237,.3845;4.483,1.1769,.3363;5.1763,-.0168,.5585;5.0213,-2.1681,.5358;5.0054,2.1322,.4573;2.4185,-2.5609,-.2029;2.3984,2.475,-.2766;2.0837,2.5649,-1.3277;-2.3695,-2.493,-.1991;-1.9847,-2.559,-1.2294;-2.4515,2.5437,-.2894;-1.5261,2.5996,.3012;-3.0892,3.3987,-.0289;-2.1568,2.6462,-1.3455;3.0218,3.3441,-.0291;1.4822,2.507,.3309;1.5423,-2.6357,.4589;2.0419,-2.6347,-1.2352;3.0774,-3.4194,-.0135;-3.0142,-3.3627,-.0132;-1.4963,-2.549,.4685;-6.6157,-.0246,1.0011;-6.6891,-.072,2.1005;-7.1499,.8795,.6761;-7.1467,-.9016,.602;6.6189,-.0034,.9983;7.1381,.902,.6516;6.6933,-.0231,2.0981;7.1641,-.88,.6197;-.0033,-.1321,1.7984;-1.0669,-.0801,2.4039;1.057,-.1747,2.4075;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360113701322</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.017849003319 0.002670360233 0.042347274310 0.011805284989</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00011082"
                              y3="-0.06016632"
                              z3="0.32577197">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67163595"
                              y3="0.19800374"
                              z3="-1.89386404">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67505632"
                              y3="0.16841499"
                              z3="-1.89379166">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37257372"
                              y3="0.29189876"
                              z3="-2.72044763">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37800362"
                              y3="0.23745974"
                              z3="-2.72020173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.10736413"
                              y3="-0.03805705"
                              z3="-0.57924644">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10684994"
                              y3="0.0144695"
                              z3="-0.57902976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46566178"
                              y3="0.01012559"
                              z3="-0.1937568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-3.12256615"
                              y3="-1.21487818"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.15590409"
                              y3="1.2255886"
                              z3="-0.05067422">
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                        </atom>
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                              id="a11"
                              x3="-4.46779269"
                              y3="-1.20211215"
                              z3="0.39560759">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.50467221"
                              y3="1.19711849"
                              z3="0.32084791">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17615044"
                              y3="-0.00576137"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.98186151"
                              y3="-2.15479491"
                              z3="0.55823125">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.04427745"
                              y3="2.1432246"
                              z3="0.43262927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46622901"
                              y3="-0.03005677"
                              z3="-0.19262338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.13965247"
                              y3="-1.24775954"
                              z3="0.00481669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.13958623"
                              y3="1.19289903"
                              z3="-0.03434236">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48593831"
                              y3="-1.22066724"
                              z3="0.38015327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.48822082"
                              y3="1.17921296"
                              z3="0.3362661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17735313"
                              y3="-0.01698942"
                              z3="0.55662072">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.01377748"
                              y3="-2.16764955"
                              z3="0.53069188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.01404916"
                              y3="2.1314265"
                              z3="0.45968574">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.4111772"
                              y3="-2.54630893"
                              z3="-0.20954377">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.40622415"
                              y3="2.48592198"
                              z3="-0.26969926">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.0985771"
                              y3="2.5839478"
                              z3="-1.32278053">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.37603022"
                              y3="-2.50491179"
                              z3="-0.18083455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.96643375"
                              y3="-2.56818565"
                              z3="-1.20225256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.44451283"
                              y3="2.52831687"
                              z3="-0.30650656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.50917843"
                              y3="2.57906778"
                              z3="0.27233393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.07647159"
                              y3="3.38611464"
                              z3="-0.0361289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.16577079"
                              y3="2.62985147"
                              z3="-1.36911269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.03036187"
                              y3="3.35270964"
                              z3="-0.01232341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.48657158"
                              y3="2.51550928"
                              z3="0.33318157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.53857274"
                              y3="-2.61123743"
                              z3="0.45876196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.02875357"
                              y3="-2.61612486"
                              z3="-1.23981436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.06653903"
                              y3="-3.40868312"
                              z3="-0.02413722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.02649357"
                              y3="-3.37477567"
                              z3="-0.01165428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.51849708"
                              y3="-2.55681225"
                              z3="0.50995115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61731972"
                              y3="-0.01761343"
                              z3="1.00074495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68877829"
                              y3="-0.06654381"
                              z3="2.10000929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.1466528"
                              y3="0.89012851"
                              z3="0.67767164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.15382392"
                              y3="-0.89101817"
                              z3="0.60134097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.6192508"
                              y3="-0.01076256"
                              z3="0.99765143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.14175021"
                              y3="0.89419881"
                              z3="0.65558498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69232656"
                              y3="-0.03583565"
                              z3="2.09744191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.16156392"
                              y3="-0.88785306"
                              z3="0.61542656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00136456"
                              y3="-0.12890115"
                              z3="1.79676239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06338058"
                              y3="-0.12247926"
                              z3="2.41140313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05999502"
                              y3="-0.17458662"
                              z3="2.41200285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.0602,.3258;-.6716,.198,-1.8939;.6751,.1684,-1.8938;-1.3726,.2919,-2.7204;1.378,.2375,-2.7202;1.1074,-.0381,-.5792;-1.1068,.0145,-.579;-2.4657,.0101,-.1938;-3.1226,-1.2149,.0184;-3.1559,1.2256,-.0507;-4.4678,-1.2021,.3956;-4.5047,1.1971,.3208;-5.1762,-.0058,.5578;-4.9819,-2.1548,.5582;-5.0443,2.1432,.4326;2.4662,-.0301,-.1926;3.1397,-1.2478,.0048;3.1396,1.1929,-.0343;4.4859,-1.2207,.3802;4.4882,1.1792,.3363;5.1774,-.017,.5566;5.0138,-2.1676,.5307;5.014,2.1314,.4597;2.4112,-2.5463,-.2095;2.4062,2.4859,-.2697;2.0986,2.5839,-1.3228;-2.376,-2.5049,-.1808;-1.9664,-2.5682,-1.2023;-2.4445,2.5283,-.3065;-1.5092,2.5791,.2723;-3.0765,3.3861,-.0361;-2.1658,2.6299,-1.3691;3.0304,3.3527,-.0123;1.4866,2.5155,.3332;1.5386,-2.6112,.4588;2.0288,-2.6161,-1.2398;3.0665,-3.4087,-.0241;-3.0265,-3.3748,-.0117;-1.5185,-2.5568,.51;-6.6173,-.0176,1.0007;-6.6888,-.0665,2.1;-7.1467,.8901,.6777;-7.1538,-.891,.6013;6.6193,-.0108,.9977;7.1418,.8942,.6556;6.6923,-.0358,2.0974;7.1616,-.8879,.6154;-.0014,-.1289,1.7968;-1.0634,-.1225,2.4114;1.06,-.1746,2.412;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360579297123</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.005614627792 0.000877425050 0.081243158513 0.017023012615</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00059433"
                              y3="-0.06827137"
                              z3="0.32375391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67096296"
                              y3="0.19979317"
                              z3="-1.89281539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67598357"
                              y3="0.18913076"
                              z3="-1.89412472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37275136"
                              y3="0.28553628"
                              z3="-2.71764245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37995814"
                              y3="0.26499973"
                              z3="-2.7198217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10654595"
                              y3="-0.01014568"
                              z3="-0.58184392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10706263"
                              y3="0.00581807"
                              z3="-0.57933372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46553847"
                              y3="0.00492816"
                              z3="-0.19379093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.12155233"
                              y3="-1.21958798"
                              z3="0.02286796">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.15596691"
                              y3="1.22071524"
                              z3="-0.05344611">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46658326"
                              y3="-1.20715014"
                              z3="0.39971367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.50527319"
                              y3="1.19184779"
                              z3="0.31661769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17616546"
                              y3="-0.0107853"
                              z3="0.55639723">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.97922417"
                              y3="-2.15983239"
                              z3="0.56673498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.04568615"
                              y3="2.13777041"
                              z3="0.4254765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46517921"
                              y3="-0.01155553"
                              z3="-0.19329505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12873658"
                              y3="-1.23393348"
                              z3="0.00935014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14798949"
                              y3="1.20673574"
                              z3="-0.03847319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.47429999"
                              y3="-1.217044"
                              z3="0.38556784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.49680017"
                              y3="1.18283669"
                              z3="0.3318593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17583576"
                              y3="-0.01823318"
                              z3="0.55667605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.99327061"
                              y3="-2.1681799"
                              z3="0.54094797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.03098898"
                              y3="2.13099619"
                              z3="0.45112293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38735348"
                              y3="-2.52536371"
                              z3="-0.19715621">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.42856869"
                              y3="2.50707299"
                              z3="-0.28387779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13619372"
                              y3="2.607336"
                              z3="-1.34276102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.37033116"
                              y3="-2.50698798"
                              z3="-0.17291277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.00846362"
                              y3="-2.59459472"
                              z3="-1.20807847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.44500121"
                              y3="2.52394591"
                              z3="-0.30615701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.51912093"
                              y3="2.57859369"
                              z3="0.28428344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.08069368"
                              y3="3.38161767"
                              z3="-0.04760135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.15308841"
                              y3="2.62177763"
                              z3="-1.36322871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.06031279"
                              y3="3.36679768"
                              z3="-0.02024606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.50067837"
                              y3="2.55447285"
                              z3="0.3067556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.50104268"
                              y3="-2.55726998"
                              z3="0.45625907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.02389943"
                              y3="-2.60891878"
                              z3="-1.23328804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.02563072"
                              y3="-3.39350791"
                              z3="0.01728175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.00044679"
                              y3="-3.37846566"
                              z3="0.04911468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.48211461"
                              y3="-2.5272998"
                              z3="0.47784957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61808161"
                              y3="-0.02272276"
                              z3="0.99690707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69166299"
                              y3="-0.08589565"
                              z3="2.09554555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.14322442"
                              y3="0.89137379"
                              z3="0.68423715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.15726992"
                              y3="-0.88908218"
                              z3="0.58516721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61803347"
                              y3="-0.02376101"
                              z3="0.996079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.144707"
                              y3="0.88146465"
                              z3="0.66183045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69257315"
                              y3="-0.06017632"
                              z3="2.09555515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.15488859"
                              y3="-0.90028602"
                              z3="0.60437191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00313865"
                              y3="-0.1631301"
                              z3="1.79389039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06534204"
                              y3="-0.20372242"
                              z3="2.41110901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05800027"
                              y3="-0.21557377"
                              z3="2.41162321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0006,-.0683,.3238;-.671,.1998,-1.8928;.676,.1891,-1.8941;-1.3728,.2855,-2.7176;1.38,.265,-2.7198;1.1065,-.0101,-.5818;-1.1071,.0058,-.5793;-2.4655,.0049,-.1938;-3.1216,-1.2196,.0229;-3.156,1.2207,-.0534;-4.4666,-1.2072,.3997;-4.5053,1.1918,.3166;-5.1762,-.0108,.5564;-4.9792,-2.1598,.5667;-5.0457,2.1378,.4255;2.4652,-.0116,-.1933;3.1287,-1.2339,.0094;3.148,1.2067,-.0385;4.4743,-1.217,.3856;4.4968,1.1828,.3319;5.1758,-.0182,.5567;4.9933,-2.1682,.5409;5.031,2.131,.4511;2.3874,-2.5254,-.1972;2.4286,2.5071,-.2839;2.1362,2.6073,-1.3428;-2.3703,-2.507,-.1729;-2.0085,-2.5946,-1.2081;-2.445,2.5239,-.3062;-1.5191,2.5786,.2843;-3.0807,3.3816,-.0476;-2.1531,2.6218,-1.3632;3.0603,3.3668,-.0202;1.5007,2.5545,.3068;1.501,-2.5573,.4563;2.0239,-2.6089,-1.2333;3.0256,-3.3935,.0173;-3.0004,-3.3785,.0491;-1.4821,-2.5273,.4778;-6.6181,-.0227,.9969;-6.6917,-.0859,2.0955;-7.1432,.8914,.6842;-7.1573,-.8891,.5852;6.618,-.0238,.9961;7.1447,.8815,.6618;6.6926,-.0602,2.0956;7.1549,-.9003,.6044;-.0031,-.1631,1.7939;-1.0653,-.2037,2.4111;1.058,-.2156,2.4116;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360636560629</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.004084762536 0.000671017591 0.108001286650 0.024549920096</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00023584"
                              y3="-0.09048869"
                              z3="0.32186754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67134754"
                              y3="0.27072868"
                              z3="-1.88558905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67599829"
                              y3="0.26024235"
                              z3="-1.88897741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37351589"
                              y3="0.39353756"
                              z3="-2.70884933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37850297"
                              y3="0.37072937"
                              z3="-2.71497586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10776601"
                              y3="-0.01189097"
                              z3="-0.58503596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10790463"
                              y3="0.00228116"
                              z3="-0.57920523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46556261"
                              y3="0.00086369"
                              z3="-0.19316119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.11610615"
                              y3="-1.22377417"
                              z3="0.04491769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.16247823"
                              y3="1.21595729"
                              z3="-0.07346216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46120707"
                              y3="-1.21073035"
                              z3="0.42091134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.51246592"
                              y3="1.18709398"
                              z3="0.29503039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17765252"
                              y3="-0.01479043"
                              z3="0.55545564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.96984842"
                              y3="-2.16324812"
                              z3="0.60245939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.05690731"
                              y3="2.13281176"
                              z3="0.38884187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4658281"
                              y3="-0.01433696"
                              z3="-0.19601711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12672462"
                              y3="-1.23780172"
                              z3="0.01212736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.15147767"
                              y3="1.20250653"
                              z3="-0.04409444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.47159025"
                              y3="-1.22293063"
                              z3="0.39006342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.50071028"
                              y3="1.17626042"
                              z3="0.32526393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17664976"
                              y3="-0.02540353"
                              z3="0.55584542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98808391"
                              y3="-2.17498102"
                              z3="0.54923565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.03681635"
                              y3="2.12345633"
                              z3="0.44194943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38350787"
                              y3="-2.52792171"
                              z3="-0.19295162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.43505754"
                              y3="2.50479155"
                              z3="-0.28989836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1734104"
                              y3="2.62214206"
                              z3="-1.35786438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.35970549"
                              y3="-2.51113302"
                              z3="-0.12874995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.9508856"
                              y3="-2.58899167"
                              z3="-1.14763013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.45806059"
                              y3="2.51990305"
                              z3="-0.34645074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.49120296"
                              y3="2.55983983"
                              z3="0.18911258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.07709192"
                              y3="3.37641218"
                              z3="-0.03257463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.23108402"
                              y3="2.63640124"
                              z3="-1.42457483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.05872226"
                              y3="3.36226146"
                              z3="0.00641532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.48763771"
                              y3="2.54032917"
                              z3="0.27469387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.5015111"
                              y3="-2.56058017"
                              z3="0.46676419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.01157474"
                              y3="-2.60644015"
                              z3="-1.2265391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.02291605"
                              y3="-3.39717716"
                              z3="0.0135133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.00112947"
                              y3="-3.38267524"
                              z3="0.05746088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.50026152"
                              y3="-2.5384225"
                              z3="0.56038422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61993569"
                              y3="-0.02724473"
                              z3="0.99505279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69442136"
                              y3="-0.0951481"
                              z3="2.09288437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.14501611"
                              y3="0.88795566"
                              z3="0.68582399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.1591072"
                              y3="-0.89145726"
                              z3="0.57992921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.6182826"
                              y3="-0.03388414"
                              z3="0.99685313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.1463629"
                              y3="0.87240946"
                              z3="0.6678254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69169846"
                              y3="-0.0759612"
                              z3="2.09604484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.15479116"
                              y3="-0.9089529"
                              z3="0.60169448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00030202"
                              y3="-0.2084485"
                              z3="1.7897846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06241458"
                              y3="-0.25736166"
                              z3="2.40854977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06188756"
                              y3="-0.2626547"
                              z3="2.40489727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0002,-.0905,.3219;-.6713,.2707,-1.8856;.676,.2602,-1.889;-1.3735,.3935,-2.7088;1.3785,.3707,-2.715;1.1078,-.0119,-.585;-1.1079,.0023,-.5792;-2.4656,.0009,-.1932;-3.1161,-1.2238,.0449;-3.1625,1.216,-.0735;-4.4612,-1.2107,.4209;-4.5125,1.1871,.295;-5.1777,-.0148,.5555;-4.9698,-2.1632,.6025;-5.0569,2.1328,.3888;2.4658,-.0143,-.196;3.1267,-1.2378,.0121;3.1515,1.2025,-.0441;4.4716,-1.2229,.3901;4.5007,1.1763,.3253;5.1766,-.0254,.5558;4.9881,-2.175,.5492;5.0368,2.1235,.4419;2.3835,-2.5279,-.193;2.4351,2.5048,-.2899;2.1734,2.6221,-1.3579;-2.3597,-2.5111,-.1287;-1.9509,-2.589,-1.1476;-2.4581,2.5199,-.3465;-1.4912,2.5598,.1891;-3.0771,3.3764,-.0326;-2.2311,2.6364,-1.4246;3.0587,3.3623,.0064;1.4876,2.5403,.2747;1.5015,-2.5606,.4668;2.0116,-2.6064,-1.2265;3.0229,-3.3972,.0135;-3.0011,-3.3827,.0575;-1.5003,-2.5384,.5604;-6.6199,-.0272,.9951;-6.6944,-.0951,2.0929;-7.145,.888,.6858;-7.1591,-.8915,.5799;6.6183,-.0339,.9969;7.1464,.8724,.6678;6.6917,-.076,2.096;7.1548,-.909,.6017;-.0003,-.2084,1.7898;-1.0624,-.2574,2.4085;1.0619,-.2627,2.4049;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360711083259</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.013052316949 0.001880956180 0.129024704373 0.035396160423</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.00644135"
                              y3="-0.08933366"
                              z3="0.27818921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67770785"
                              y3="0.30887955"
                              z3="-1.90157314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67203531"
                              y3="0.27551688"
                              z3="-1.90895124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.38527214"
                              y3="0.46834499"
                              z3="-2.72000477">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.36964954"
                              y3="0.39609566"
                              z3="-2.73555151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11357564"
                              y3="-0.06851739"
                              z3="-0.62571175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10642744"
                              y3="-0.00244026"
                              z3="-0.61378636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45870878"
                              y3="-0.00812714"
                              z3="-0.21443435">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.1147924"
                              y3="-1.23147681"
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.1408833"
                              y3="1.20611925"
                              z3="-0.05831049">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.45834182"
                              y3="-1.21280007"
                              z3="0.4028358">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.48759004"
                              y3="1.18056635"
                              z3="0.31698285">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16480763"
                              y3="-0.01793527"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.97450262"
                              y3="-2.16238982"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.01898838"
                              y3="2.12636393"
                              z3="0.43874569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46578076"
                              y3="-0.03538407"
                              z3="-0.23028571">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12681986"
                              y3="-1.25157343"
                              z3="0.02862434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.13580677"
                              y3="1.18956886"
                              z3="-0.08655713">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46761609"
                              y3="-1.22208852"
                              z3="0.41751235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.48177334"
                              y3="1.17616634"
                              z3="0.29535139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16510897"
                              y3="-0.016995"
                              z3="0.55305167">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98646365"
                              y3="-2.16795869"
                              z3="0.61067708">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.00729812"
                              y3="2.12787686"
                              z3="0.40858317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.37431584"
                              y3="-2.54460055"
                              z3="-0.12924939">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.39558731"
                              y3="2.47959119"
                              z3="-0.30470437">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.08540247"
                              y3="2.59577809"
                              z3="-1.34948711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.37351991"
                              y3="-2.52642963"
                              z3="-0.16050947">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.93859406"
                              y3="-2.59336536"
                              z3="-1.17847078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.40737367"
                              y3="2.5002419"
                              z3="-0.27772268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.42694373"
                              y3="2.46705695"
                              z3="0.25259388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.00032387"
                              y3="3.36593147"
                              z3="0.08609963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.18466637"
                              y3="2.65308859"
                              z3="-1.35554734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.00669944"
                              y3="3.35112305"
                              z3="-0.02736534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.47344723"
                              y3="2.47492467"
                              z3="0.29507777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.49835443"
                              y3="-2.55713559"
                              z3="0.54364667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.987864"
                              y3="-2.64854581"
                              z3="-1.15700296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.01283288"
                              y3="-3.41233873"
                              z3="0.09315063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.04166694"
                              y3="-3.39090336"
                              z3="-0.0043974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.53085117"
                              y3="-2.5892882"
                              z3="0.5524019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60906511"
                              y3="-0.02747596"
                              z3="0.98556794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69186892"
                              y3="-0.09701625"
                              z3="2.07866038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.13141886"
                              y3="0.88720748"
                              z3="0.67541422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.14518227"
                              y3="-0.88607803"
                              z3="0.56534427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60581385"
                              y3="-0.0115515"
                              z3="0.99632555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.12649466"
                              y3="0.9006054"
                              z3="0.67076655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67995981"
                              y3="-0.05935296"
                              z3="2.09375888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.14897762"
                              y3="-0.87896961"
                              z3="0.5971878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.02266425"
                              y3="-0.13517236"
                              z3="1.73211184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.03993354"
                              y3="-0.12833696"
                              z3="2.36046398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.09477719"
                              y3="-0.20338312"
                              z3="2.33717562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0064,-.0893,.2782;-.6777,.3089,-1.9016;.672,.2755,-1.909;-1.3853,.4683,-2.72;1.3696,.3961,-2.7356;1.1136,-.0685,-.6257;-1.1064,-.0024,-.6138;-2.4587,-.0081,-.2144;-3.1148,-1.2315,.0202;-3.1409,1.2061,-.0583;-4.4583,-1.2128,.4028;-4.4876,1.1806,.317;-5.1648,-.0179,.5534;-4.9745,-2.1624,.5748;-5.019,2.1264,.4387;2.4658,-.0354,-.2303;3.1268,-1.2516,.0286;3.1358,1.1896,-.0866;4.4676,-1.2221,.4175;4.4818,1.1762,.2954;5.1651,-.017,.5531;4.9865,-2.168,.6107;5.0073,2.1279,.4086;2.3743,-2.5446,-.1292;2.3956,2.4796,-.3047;2.0854,2.5958,-1.3495;-2.3735,-2.5264,-.1605;-1.9386,-2.5934,-1.1785;-2.4074,2.5002,-.2777;-1.4269,2.4671,.2526;-3.0003,3.3659,.0861;-2.1847,2.6531,-1.3555;3.0067,3.3511,-.0274;1.4734,2.4749,.2951;1.4984,-2.5571,.5436;1.9879,-2.6485,-1.157;3.0128,-3.4123,.0932;-3.0417,-3.3909,-.0044;-1.5309,-2.5893,.5524;-6.6091,-.0275,.9856;-6.6919,-.097,2.0787;-7.1314,.8872,.6754;-7.1452,-.8861,.5653;6.6058,-.0116,.9963;7.1265,.9006,.6708;6.68,-.0594,2.0938;7.149,-.879,.5972;.0227,-.1352,1.7321;-1.0399,-.1283,2.3605;1.0948,-.2034,2.3372;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.359578431798</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.018294923022 0.004230890986 0.060754063860 0.011798779466</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00585467"
                              y3="-0.09579209"
                              z3="0.2923415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67506336"
                              y3="0.30041138"
                              z3="-1.89796834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67247355"
                              y3="0.27682326"
                              z3="-1.90668396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.38002338"
                              y3="0.44696822"
                              z3="-2.7155881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37048806"
                              y3="0.39967346"
                              z3="-2.73383256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11067406"
                              y3="-0.04906232"
                              z3="-0.6176198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10632586"
                              y3="-0.00893665"
                              z3="-0.60280168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45957331"
                              y3="-0.00830028"
                              z3="-0.20582713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.11756155"
                              y3="-1.23098279"
                              z3="0.02224234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.14361921"
                              y3="1.20871217"
                              z3="-0.05615558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46124153"
                              y3="-1.21222217"
                              z3="0.40330292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.49244279"
                              y3="1.18452016"
                              z3="0.31506417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16836225"
                              y3="-0.01489249"
                              z3="0.553988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.97699659"
                              y3="-2.16240631"
                              z3="0.57453082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.02685848"
                              y3="2.13203654"
                              z3="0.42995712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46487409"
                              y3="-0.03295819"
                              z3="-0.2221323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1261545"
                              y3="-1.24973113"
                              z3="0.02550706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14021968"
                              y3="1.19036323"
                              z3="-0.08003837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46811727"
                              y3="-1.22113385"
                              z3="0.4122903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.48761977"
                              y3="1.17700088"
                              z3="0.29643444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16846378"
                              y3="-0.01727661"
                              z3="0.55142722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98633274"
                              y3="-2.16729825"
                              z3="0.60109651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.01605037"
                              y3="2.12910245"
                              z3="0.40554385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38115025"
                              y3="-2.54550237"
                              z3="-0.13802914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.40410265"
                              y3="2.48277209"
                              z3="-0.31076704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.10693225"
                              y3="2.59718862"
                              z3="-1.3645316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.37529929"
                              y3="-2.52482497"
                              z3="-0.1626966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.94652495"
                              y3="-2.59008527"
                              z3="-1.17751233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.41861786"
                              y3="2.5077858"
                              z3="-0.28616333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.47286589"
                              y3="2.51895069"
                              z3="0.27506926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.02967762"
                              y3="3.36626474"
                              z3="0.02534557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.15709747"
                              y3="2.64043042"
                              z3="-1.34777301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.01864535"
                              y3="3.35018905"
                              z3="-0.02987189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.47573229"
                              y3="2.49412216"
                              z3="0.28001663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.50882421"
                              y3="-2.56482077"
                              z3="0.53637405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.99255974"
                              y3="-2.64825553"
                              z3="-1.16383529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.02393368"
                              y3="-3.40988486"
                              z3="0.08038498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.03605371"
                              y3="-3.39025298"
                              z3="-0.00441734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.53026503"
                              y3="-2.58322589"
                              z3="0.54392388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61231879"
                              y3="-0.02439027"
                              z3="0.98759184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69360226"
                              y3="-0.10053635"
                              z3="2.08367877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.13236212"
                              y3="0.89461441"
                              z3="0.68214513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.15212428"
                              y3="-0.88249569"
                              z3="0.5623889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.6091901"
                              y3="-0.01262787"
                              z3="0.99536542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.12867454"
                              y3="0.90089724"
                              z3="0.67202647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68194603"
                              y3="-0.06175938"
                              z3="2.09397284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.15485186"
                              y3="-0.8795168"
                              z3="0.59525415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.01764618"
                              y3="-0.16863131"
                              z3="1.75707788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.04160808"
                              y3="-0.16759191"
                              z3="2.38332657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0871036"
                              y3="-0.21934825"
                              z3="2.36162859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0059,-.0958,.2923;-.6751,.3004,-1.898;.6725,.2768,-1.9067;-1.38,.447,-2.7156;1.3705,.3997,-2.7338;1.1107,-.0491,-.6176;-1.1063,-.0089,-.6028;-2.4596,-.0083,-.2058;-3.1176,-1.231,.0222;-3.1436,1.2087,-.0562;-4.4612,-1.2122,.4033;-4.4924,1.1845,.3151;-5.1684,-.0149,.554;-4.977,-2.1624,.5745;-5.0269,2.132,.43;2.4649,-.033,-.2221;3.1262,-1.2497,.0255;3.1402,1.1904,-.08;4.4681,-1.2211,.4123;4.4876,1.177,.2964;5.1685,-.0173,.5514;4.9863,-2.1673,.6011;5.0161,2.1291,.4055;2.3812,-2.5455,-.138;2.4041,2.4828,-.3108;2.1069,2.5972,-1.3645;-2.3753,-2.5248,-.1627;-1.9465,-2.5901,-1.1775;-2.4186,2.5078,-.2862;-1.4729,2.519,.2751;-3.0297,3.3663,.0253;-2.1571,2.6404,-1.3478;3.0186,3.3502,-.0299;1.4757,2.4941,.28;1.5088,-2.5648,.5364;1.9926,-2.6483,-1.1638;3.0239,-3.4099,.0804;-3.0361,-3.3903,-.0044;-1.5303,-2.5832,.5439;-6.6123,-.0244,.9876;-6.6936,-.1005,2.0837;-7.1324,.8946,.6821;-7.1521,-.8825,.5624;6.6092,-.0126,.9954;7.1287,.9009,.672;6.6819,-.0618,2.094;7.1549,-.8795,.5953;.0176,-.1686,1.7571;-1.0416,-.1676,2.3833;1.0871,-.2193,2.3616;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360676999491</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.007468153334 0.001259758966 0.078671457238 0.017016420027</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00157283"
                              y3="-0.09593695"
                              z3="0.30167665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67228249"
                              y3="0.26759006"
                              z3="-1.89614308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67304755"
                              y3="0.24896946"
                              z3="-1.90176301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37267199"
                              y3="0.39328748"
                              z3="-2.71245519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37294196"
                              y3="0.35962137"
                              z3="-2.72386842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1058002"
                              y3="-0.02389878"
                              z3="-0.60902211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1071546"
                              y3="0.00507446"
                              z3="-0.59954698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46176272"
                              y3="0.00007115"
                              z3="-0.2032532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.11718205"
                              y3="-1.22446109"
                              z3="0.01744765">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.14921795"
                              y3="1.21711873"
                              z3="-0.05252573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46086838"
                              y3="-1.20932051"
                              z3="0.39812781">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.49828204"
                              y3="1.190439"
                              z3="0.31745142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17045194"
                              y3="-0.01201222"
                              z3="0.55372711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.97332853"
                              y3="-2.16163459"
                              z3="0.56878246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.03603446"
                              y3="2.13778746"
                              z3="0.43173187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4611636"
                              y3="-0.02357832"
                              z3="-0.21112184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12096197"
                              y3="-1.24186141"
                              z3="0.02573814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14355814"
                              y3="1.19794556"
                              z3="-0.07083841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46367859"
                              y3="-1.21621246"
                              z3="0.4107441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.49148648"
                              y3="1.18129794"
                              z3="0.30273883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1679239"
                              y3="-0.01503187"
                              z3="0.55502381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.97942484"
                              y3="-2.1634653"
                              z3="0.59492935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.02501708"
                              y3="2.1324608"
                              z3="0.40722515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38144603"
                              y3="-2.53894198"
                              z3="-0.14324573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.42235752"
                              y3="2.49804689"
                              z3="-0.32403849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.14027171"
                              y3="2.60553795"
                              z3="-1.38652332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.36909719"
                              y3="-2.51506769"
                              z3="-0.16631037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.94226578"
                              y3="-2.58179748"
                              z3="-1.17574456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.43220426"
                              y3="2.52038365"
                              z3="-0.29304555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.45650721"
                              y3="2.52527511"
                              z3="0.22567491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.03175064"
                              y3="3.37429147"
                              z3="0.0667965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.22423809"
                              y3="2.67535516"
                              z3="-1.37162371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.04900906"
                              y3="3.3558243"
                              z3="-0.04874955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.48879867"
                              y3="2.54669548"
                              z3="0.25598175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.51495689"
                              y3="-2.56493678"
                              z3="0.53597029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.98580146"
                              y3="-2.63812604"
                              z3="-1.1654759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.0291746"
                              y3="-3.40096779"
                              z3="0.06638618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.01841802"
                              y3="-3.38398265"
                              z3="-0.00330662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.52225297"
                              y3="-2.55900943"
                              z3="0.5363887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61323413"
                              y3="-0.02363874"
                              z3="0.99039936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69133184"
                              y3="-0.10016617"
                              z3="2.08868047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.13306554"
                              y3="0.89663038"
                              z3="0.68633139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.1547057"
                              y3="-0.88334274"
                              z3="0.56540622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.6088041"
                              y3="-0.01325397"
                              z3="0.99867998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.12775982"
                              y3="0.90091334"
                              z3="0.6772295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68112559"
                              y3="-0.06395014"
                              z3="2.09806313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.15502314"
                              y3="-0.87985837"
                              z3="0.59667164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00409965"
                              y3="-0.21300837"
                              z3="1.77574453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05210403"
                              y3="-0.24626337"
                              z3="2.39700057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06733673"
                              y3="-0.28280864"
                              z3="2.38690411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0016,-.0959,.3017;-.6723,.2676,-1.8961;.673,.249,-1.9018;-1.3727,.3933,-2.7125;1.3729,.3596,-2.7239;1.1058,-.0239,-.609;-1.1072,.0051,-.5995;-2.4618,.0001,-.2033;-3.1172,-1.2245,.0174;-3.1492,1.2171,-.0525;-4.4609,-1.2093,.3981;-4.4983,1.1904,.3175;-5.1705,-.012,.5537;-4.9733,-2.1616,.5688;-5.036,2.1378,.4317;2.4612,-.0236,-.2111;3.121,-1.2419,.0257;3.1436,1.1979,-.0708;4.4637,-1.2162,.4107;4.4915,1.1813,.3027;5.1679,-.015,.555;4.9794,-2.1635,.5949;5.025,2.1325,.4072;2.3814,-2.5389,-.1432;2.4224,2.498,-.324;2.1403,2.6055,-1.3865;-2.3691,-2.5151,-.1663;-1.9423,-2.5818,-1.1757;-2.4322,2.5204,-.293;-1.4565,2.5253,.2257;-3.0318,3.3743,.0668;-2.2242,2.6754,-1.3716;3.049,3.3558,-.0487;1.4888,2.5467,.256;1.515,-2.5649,.536;1.9858,-2.6381,-1.1655;3.0292,-3.401,.0664;-3.0184,-3.384,-.0033;-1.5223,-2.559,.5364;-6.6132,-.0236,.9904;-6.6913,-.1002,2.0887;-7.1331,.8966,.6863;-7.1547,-.8833,.5654;6.6088,-.0133,.9987;7.1278,.9009,.6772;6.6811,-.064,2.0981;7.155,-.8799,.5967;.0041,-.213,1.7757;-1.0521,-.2463,2.397;1.0673,-.2828,2.3869;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360687785928</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.009914374015 0.002240417152 0.082218524061 0.020020570469</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00132174"
                              y3="-0.13306142"
                              z3="0.30344766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67341986"
                              y3="0.31300545"
                              z3="-1.88682788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67309722"
                              y3="0.28811833"
                              z3="-1.89266097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37506959"
                              y3="0.47113237"
                              z3="-2.70393291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3725337"
                              y3="0.41947237"
                              z3="-2.71533587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10750279"
                              y3="-0.05044005"
                              z3="-0.60454613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10810512"
                              y3="-0.00583795"
                              z3="-0.59514742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46308626"
                              y3="-0.00238559"
                              z3="-0.20115042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1238679"
                              y3="-1.22461413"
                              z3="0.02075599">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.14733793"
                              y3="1.21658173"
                              z3="-0.05421306">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46730824"
                              y3="-1.20486583"
                              z3="0.40179085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4963544"
                              y3="1.19329049"
                              z3="0.31673723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.17254361"
                              y3="-0.00597072"
                              z3="0.55671194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.98387661"
                              y3="-2.15513381"
                              z3="0.57054683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.03091825"
                              y3="2.14179509"
                              z3="0.42992219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46295681"
                              y3="-0.03210073"
                              z3="-0.20991023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12842144"
                              y3="-1.24594536"
                              z3="0.04163951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14129567"
                              y3="1.19355456"
                              z3="-0.08644118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.47079162"
                              y3="-1.21189382"
                              z3="0.42584218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.48970834"
                              y3="1.18457861"
                              z3="0.2876996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17067412"
                              y3="-0.00633955"
                              z3="0.55579639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.99040563"
                              y3="-2.15608012"
                              z3="0.61846918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.01965302"
                              y3="2.13830502"
                              z3="0.38208272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.39276918"
                              y3="-2.54621658"
                              z3="-0.11949477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.42044247"
                              y3="2.48999278"
                              z3="-0.35661365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.17354616"
                              y3="2.60023087"
                              z3="-1.42919856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.38204437"
                              y3="-2.51765296"
                              z3="-0.16734058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.92782336"
                              y3="-2.56648104"
                              z3="-1.17055385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.4303339"
                              y3="2.51958465"
                              z3="-0.29607212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.47286863"
                              y3="2.54279846"
                              z3="0.2459513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.03990658"
                              y3="3.3745515"
                              z3="0.02678612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.19037848"
                              y3="2.65487626"
                              z3="-1.36310499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.03510979"
                              y3="3.35174085"
                              z3="-0.0564568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.46362701"
                              y3="2.52899601"
                              z3="0.19216534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.53221562"
                              y3="-2.5759352"
                              z3="0.56880506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.98690958"
                              y3="-2.64419331"
                              z3="-1.13857469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.0472996"
                              y3="-3.40571684"
                              z3="0.0814002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.04625208"
                              y3="-3.38520009"
                              z3="-0.03768365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.55195682"
                              y3="-2.58297462"
                              z3="0.55756152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61471821"
                              y3="-0.01234562"
                              z3="0.99567411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69053454"
                              y3="-0.08244937"
                              z3="2.0926712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.13451056"
                              y3="0.90622439"
                              z3="0.68848271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.15777934"
                              y3="-0.87202166"
                              z3="0.5775692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61138353"
                              y3="0.00387569"
                              z3="0.99997419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.12477319"
                              y3="0.92311977"
                              z3="0.68323791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.6835535"
                              y3="-0.05250657"
                              z3="2.09875058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.16333038"
                              y3="-0.85704203"
                              z3="0.59408242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00497144"
                              y3="-0.27878429"
                              z3="1.77140388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05380508"
                              y3="-0.32252547"
                              z3="2.39233852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06863573"
                              y3="-0.36502716"
                              z3="2.38201502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0013,-.1331,.3034;-.6734,.313,-1.8868;.6731,.2881,-1.8927;-1.3751,.4711,-2.7039;1.3725,.4195,-2.7153;1.1075,-.0504,-.6045;-1.1081,-.0058,-.5951;-2.4631,-.0024,-.2012;-3.1239,-1.2246,.0208;-3.1473,1.2166,-.0542;-4.4673,-1.2049,.4018;-4.4964,1.1933,.3167;-5.1725,-.006,.5567;-4.9839,-2.1551,.5705;-5.0309,2.1418,.4299;2.463,-.0321,-.2099;3.1284,-1.2459,.0416;3.1413,1.1936,-.0864;4.4708,-1.2119,.4258;4.4897,1.1846,.2877;5.1707,-.0063,.5558;4.9904,-2.1561,.6185;5.0197,2.1383,.3821;2.3928,-2.5462,-.1195;2.4204,2.49,-.3566;2.1735,2.6002,-1.4292;-2.382,-2.5177,-.1673;-1.9278,-2.5665,-1.1706;-2.4303,2.5196,-.2961;-1.4729,2.5428,.246;-3.0399,3.3746,.0268;-2.1904,2.6549,-1.3631;3.0351,3.3517,-.0565;1.4636,2.529,.1922;1.5322,-2.5759,.5688;1.9869,-2.6442,-1.1386;3.0473,-3.4057,.0814;-3.0463,-3.3852,-.0377;-1.552,-2.583,.5576;-6.6147,-.0123,.9957;-6.6905,-.0824,2.0927;-7.1345,.9062,.6885;-7.1578,-.872,.5776;6.6114,.0039,1;7.1248,.9231,.6832;6.6836,-.0525,2.0988;7.1633,-.857,.5941;.005,-.2788,1.7714;-1.0538,-.3225,2.3923;1.0686,-.365,2.382;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360986343156</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.009919574342 0.001259782273 0.124071224683 0.023500211505</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00321618"
                              y3="-0.13144298"
                              z3="0.29429059">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67165035"
                              y3="0.31704673"
                              z3="-1.89010633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67594092"
                              y3="0.30656502"
                              z3="-1.89566597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37399385"
                              y3="0.47532746"
                              z3="-2.70901018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37558923"
                              y3="0.45270297"
                              z3="-2.72020364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11196799"
                              y3="-0.04610502"
                              z3="-0.60935857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10706561"
                              y3="-0.02716144"
                              z3="-0.60070757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46168978"
                              y3="-0.01264203"
                              z3="-0.20679677">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.12586431"
                              y3="-1.23247548"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.14087257"
                              y3="1.20823962"
                              z3="-0.05830408">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46819691"
                              y3="-1.20919659"
                              z3="0.40428907">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.48924979"
                              y3="1.18846602"
                              z3="0.31653089">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16927087"
                              y3="-0.00809971"
                              z3="0.55919454">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.987633"
                              y3="-2.15764418"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.02012543"
                              y3="2.13845996"
                              z3="0.43148967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46595465"
                              y3="-0.02520774"
                              z3="-0.21497433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12611528"
                              y3="-1.24066643"
                              z3="0.04997614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14694284"
                              y3="1.19809849"
                              z3="-0.09593206">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46757564"
                              y3="-1.2094724"
                              z3="0.43667006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.49461879"
                              y3="1.18581192"
                              z3="0.28160644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17162013"
                              y3="-0.00555542"
                              z3="0.55822824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98354406"
                              y3="-2.15476891"
                              z3="0.6372505">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.02614104"
                              y3="2.1375204"
                              z3="0.37493276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38164666"
                              y3="-2.53844425"
                              z3="-0.09724024">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.42215325"
                              y3="2.49199054"
                              z3="-0.35005399">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12316425"
                              y3="2.58820346"
                              z3="-1.40158841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.38839775"
                              y3="-2.52575148"
                              z3="-0.18362084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.05189458"
                              y3="-2.62037926"
                              z3="-1.22680822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.42135398"
                              y3="2.50921565"
                              z3="-0.30041213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.46258444"
                              y3="2.52826988"
                              z3="0.24224514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.03132503"
                              y3="3.36477083"
                              z3="0.02094971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.18143431"
                              y3="2.64277732"
                              z3="-1.36825013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.04497068"
                              y3="3.35884689"
                              z3="-0.09060701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.49700733"
                              y3="2.52687202"
                              z3="0.24062396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.54823636"
                              y3="-2.57897892"
                              z3="0.62823545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.9307428"
                              y3="-2.62025934"
                              z3="-1.10182175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.0454917"
                              y3="-3.40125038"
                              z3="0.0631731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.01938221"
                              y3="-3.39136566"
                              z3="0.05719865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.485864"
                              y3="-2.55002311"
                              z3="0.44499398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61079238"
                              y3="-0.01148929"
                              z3="1.00109058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68525334"
                              y3="-0.12902436"
                              z3="2.09656157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11787794"
                              y3="0.92890345"
                              z3="0.73336574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.16798222"
                              y3="-0.84663442"
                              z3="0.54651312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61167734"
                              y3="0.00015227"
                              z3="1.00436759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.12525722"
                              y3="0.92424255"
                              z3="0.70106793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68293736"
                              y3="-0.07258662"
                              z3="2.10239116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.16424782"
                              y3="-0.85488766"
                              z3="0.58675676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00546428"
                              y3="-0.26464747"
                              z3="1.75359949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05894518"
                              y3="-0.32067245"
                              z3="2.3699351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06860559"
                              y3="-0.3315671"
                              z3="2.36448979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0032,-.1314,.2943;-.6717,.317,-1.8901;.6759,.3066,-1.8957;-1.374,.4753,-2.709;1.3756,.4527,-2.7202;1.112,-.0461,-.6094;-1.1071,-.0272,-.6007;-2.4617,-.0126,-.2068;-3.1259,-1.2325,.02;-3.1409,1.2082,-.0583;-4.4682,-1.2092,.4043;-4.4892,1.1885,.3165;-5.1693,-.0081,.5592;-4.9876,-2.1576,.5745;-5.0201,2.1385,.4315;2.466,-.0252,-.215;3.1261,-1.2407,.05;3.1469,1.1981,-.0959;4.4676,-1.2095,.4367;4.4946,1.1858,.2816;5.1716,-.0056,.5582;4.9835,-2.1548,.6373;5.0261,2.1375,.3749;2.3816,-2.5384,-.0972;2.4222,2.492,-.3501;2.1232,2.5882,-1.4016;-2.3884,-2.5258,-.1836;-2.0519,-2.6204,-1.2268;-2.4214,2.5092,-.3004;-1.4626,2.5283,.2422;-3.0313,3.3648,.0209;-2.1814,2.6428,-1.3683;3.045,3.3588,-.0906;1.497,2.5269,.2406;1.5482,-2.579,.6282;1.9307,-2.6203,-1.1018;3.0455,-3.4013,.0632;-3.0194,-3.3914,.0572;-1.4859,-2.55,.445;-6.6108,-.0115,1.0011;-6.6853,-.129,2.0966;-7.1179,.9289,.7334;-7.168,-.8466,.5465;6.6117,.0002,1.0044;7.1253,.9242,.7011;6.6829,-.0726,2.1024;7.1642,-.8549,.5868;.0055,-.2646,1.7536;-1.0589,-.3207,2.3699;1.0686,-.3316,2.3645;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360848791734</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.017861896923 0.002262490865 0.029444038726 0.007833368690</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00247581"
                              y3="-0.13258541"
                              z3="0.29033642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67186966"
                              y3="0.30703556"
                              z3="-1.89277699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67489936"
                              y3="0.29471944"
                              z3="-1.89770445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37350745"
                              y3="0.46162256"
                              z3="-2.70952188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37421118"
                              y3="0.43604822"
                              z3="-2.71972967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11092545"
                              y3="-0.04104376"
                              z3="-0.61377252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10735975"
                              y3="-0.01972366"
                              z3="-0.60614099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46133592"
                              y3="-0.01049644"
                              z3="-0.209047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1254305"
                              y3="-1.23065893"
                              z3="0.01539016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.13966005"
                              y3="1.21064191"
                              z3="-0.05539822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46723352"
                              y3="-1.20708158"
                              z3="0.40172353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.48766764"
                              y3="1.19146173"
                              z3="0.3200644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16785826"
                              y3="-0.0056279"
                              z3="0.55990161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.98642265"
                              y3="-2.15583795"
                              z3="0.57185422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.01797378"
                              y3="2.14185311"
                              z3="0.4373613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4645539"
                              y3="-0.02508983"
                              z3="-0.21646795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1251839"
                              y3="-1.23933082"
                              z3="0.04870799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14511853"
                              y3="1.19848381"
                              z3="-0.09567927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4666539"
                              y3="-1.2066309"
                              z3="0.43585535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.49281321"
                              y3="1.18779444"
                              z3="0.28081087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.170456"
                              y3="-0.002852"
                              z3="0.55678949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98252134"
                              y3="-2.15103756"
                              z3="0.63854126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.02390952"
                              y3="2.14016959"
                              z3="0.3732741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38235998"
                              y3="-2.53750383"
                              z3="-0.09521512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.41889398"
                              y3="2.49230353"
                              z3="-0.35230435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.15166605"
                              y3="2.60315838"
                              z3="-1.41589953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.38933511"
                              y3="-2.52556186"
                              z3="-0.18576053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.03408825"
                              y3="-2.61521526"
                              z3="-1.22223985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.41748772"
                              y3="2.51109431"
                              z3="-0.2932387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.4619882"
                              y3="2.52862099"
                              z3="0.25395656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.02728102"
                              y3="3.36733219"
                              z3="0.02726655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.17312165"
                              y3="2.64619485"
                              z3="-1.35998227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.03237583"
                              y3="3.3580545"
                              z3="-0.06116297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.47377268"
                              y3="2.51623925"
                              z3="0.21364809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.54018019"
                              y3="-2.56564143"
                              z3="0.61676193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.94686866"
                              y3="-2.63027396"
                              z3="-1.10247927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.03935077"
                              y3="-3.39965286"
                              z3="0.08487001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.02741856"
                              y3="-3.38962564"
                              z3="0.03788915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.49881707"
                              y3="-2.55695944"
                              z3="0.45950874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60905882"
                              y3="-0.00847348"
                              z3="1.00249256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68340426"
                              y3="-0.11141182"
                              z3="2.09744298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11917544"
                              y3="0.924835"
                              z3="0.72391674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.16297764"
                              y3="-0.84940191"
                              z3="0.55979211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61061324"
                              y3="0.00453054"
                              z3="1.00264535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.12248367"
                              y3="0.92929109"
                              z3="0.69979113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68238108"
                              y3="-0.06835185"
                              z3="2.10039019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.16457822"
                              y3="-0.84909405"
                              z3="0.58454505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00430229"
                              y3="-0.27643984"
                              z3="1.75188594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05801622"
                              y3="-0.33205357"
                              z3="2.36881523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06706997"
                              y3="-0.35374413"
                              z3="2.36334429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0025,-.1326,.2903;-.6719,.307,-1.8928;.6749,.2947,-1.8977;-1.3735,.4616,-2.7095;1.3742,.436,-2.7197;1.1109,-.041,-.6138;-1.1074,-.0197,-.6061;-2.4613,-.0105,-.209;-3.1254,-1.2307,.0154;-3.1397,1.2106,-.0554;-4.4672,-1.2071,.4017;-4.4877,1.1915,.3201;-5.1679,-.0056,.5599;-4.9864,-2.1558,.5719;-5.018,2.1419,.4374;2.4646,-.0251,-.2165;3.1252,-1.2393,.0487;3.1451,1.1985,-.0957;4.4667,-1.2066,.4359;4.4928,1.1878,.2808;5.1705,-.0029,.5568;4.9825,-2.151,.6385;5.0239,2.1402,.3733;2.3824,-2.5375,-.0952;2.4189,2.4923,-.3523;2.1517,2.6032,-1.4159;-2.3893,-2.5256,-.1858;-2.0341,-2.6152,-1.2222;-2.4175,2.5111,-.2932;-1.462,2.5286,.254;-3.0273,3.3673,.0273;-2.1731,2.6462,-1.36;3.0324,3.3581,-.0612;1.4738,2.5162,.2136;1.5402,-2.5656,.6168;1.9469,-2.6303,-1.1025;3.0394,-3.3997,.0849;-3.0274,-3.3896,.0379;-1.4988,-2.557,.4595;-6.6091,-.0085,1.0025;-6.6834,-.1114,2.0974;-7.1192,.9248,.7239;-7.163,-.8494,.5598;6.6106,.0045,1.0026;7.1225,.9293,.6998;6.6824,-.0684,2.1004;7.1646,-.8491,.5845;.0043,-.2764,1.7519;-1.058,-.3321,2.3688;1.0671,-.3537,2.3633;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361075570492</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.004311665115 0.000725880711 0.054773244348 0.011298384791</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00109403"
                              y3="-0.15237199"
                              z3="0.28965132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67117883"
                              y3="0.32366644"
                              z3="-1.89043478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67491326"
                              y3="0.30861212"
                              z3="-1.89442124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37122439"
                              y3="0.48529582"
                              z3="-2.70567536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37436656"
                              y3="0.45442591"
                              z3="-2.7139198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10986536"
                              y3="-0.04587382"
                              z3="-0.61458064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10830061"
                              y3="-0.02069296"
                              z3="-0.60843265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46206543"
                              y3="-0.01095033"
                              z3="-0.21065597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.12786595"
                              y3="-1.23013624"
                              z3="0.01458442">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.13961001"
                              y3="1.21116067"
                              z3="-0.05778986">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.46918945"
                              y3="-1.20417744"
                              z3="0.40190901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.48815408"
                              y3="1.1942162"
                              z3="0.31691019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16915755"
                              y3="-0.00168193"
                              z3="0.55862671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-4.98891038"
                              y3="-2.15226775"
                              z3="0.57418188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.01753129"
                              y3="2.14554783"
                              z3="0.43307925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46307898"
                              y3="-0.02740673"
                              z3="-0.21519964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.12612716"
                              y3="-1.23930125"
                              z3="0.05392114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.14311829"
                              y3="1.19808545"
                              z3="-0.09991536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46740512"
                              y3="-1.20303126"
                              z3="0.44114011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.49148843"
                              y3="1.19051805"
                              z3="0.27511241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17036811"
                              y3="0.00200249"
                              z3="0.55655261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98421939"
                              y3="-2.1458004"
                              z3="0.64760853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.02237076"
                              y3="2.14439286"
                              z3="0.3613768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.38652568"
                              y3="-2.53913696"
                              z3="-0.08395858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.42111646"
                              y3="2.49408517"
                              z3="-0.36827681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1539075"
                              y3="2.59818987"
                              z3="-1.43294298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.39388409"
                              y3="-2.52701171"
                              z3="-0.18118413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.00289591"
                              y3="-2.60431269"
                              z3="-1.20704648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.41588712"
                              y3="2.51130416"
                              z3="-0.29339808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.45501994"
                              y3="2.52165449"
                              z3="0.2457131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.02037998"
                              y3="3.36808759"
                              z3="0.04160765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.18158685"
                              y3="2.65533294"
                              z3="-1.36266952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.04028223"
                              y3="3.35627649"
                              z3="-0.08740308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.47808588"
                              y3="2.53871157"
                              z3="0.19671615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.54495417"
                              y3="-2.56083349"
                              z3="0.62794722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.95080167"
                              y3="-2.63802928"
                              z3="-1.08978772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.04352867"
                              y3="-3.39961134"
                              z3="0.10196102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.04566002"
                              y3="-3.39006609"
                              z3="0.0098396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.52473094"
                              y3="-2.57197023"
                              z3="0.4946312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.61031963"
                              y3="-0.00332649"
                              z3="1.00145245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68514202"
                              y3="-0.12054578"
                              z3="2.09615142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11566203"
                              y3="0.936647"
                              z3="0.73436476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.16874767"
                              y3="-0.83677767"
                              z3="0.54730927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.6109844"
                              y3="0.01281866"
                              z3="1.00129745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.11984485"
                              y3="0.93929427"
                              z3="0.69954262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68398478"
                              y3="-0.06183423"
                              z3="2.09881997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.16735269"
                              y3="-0.83837897"
                              z3="0.58130714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.0013818"
                              y3="-0.32415186"
                              z3="1.75372083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05967411"
                              y3="-0.3780464"
                              z3="2.37019283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06374158"
                              y3="-0.40851738"
                              z3="2.36551541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0011,-.1524,.2897;-.6712,.3237,-1.8904;.6749,.3086,-1.8944;-1.3712,.4853,-2.7057;1.3744,.4544,-2.7139;1.1099,-.0459,-.6146;-1.1083,-.0207,-.6084;-2.4621,-.011,-.2107;-3.1279,-1.2301,.0146;-3.1396,1.2112,-.0578;-4.4692,-1.2042,.4019;-4.4882,1.1942,.3169;-5.1692,-.0017,.5586;-4.9889,-2.1523,.5742;-5.0175,2.1455,.4331;2.4631,-.0274,-.2152;3.1261,-1.2393,.0539;3.1431,1.1981,-.0999;4.4674,-1.203,.4411;4.4915,1.1905,.2751;5.1704,.002,.5566;4.9842,-2.1458,.6476;5.0224,2.1444,.3614;2.3865,-2.5391,-.084;2.4211,2.4941,-.3683;2.1539,2.5982,-1.4329;-2.3939,-2.527,-.1812;-2.0029,-2.6043,-1.207;-2.4159,2.5113,-.2934;-1.455,2.5217,.2457;-3.0204,3.3681,.0416;-2.1816,2.6553,-1.3627;3.0403,3.3563,-.0874;1.4781,2.5387,.1967;1.545,-2.5608,.6279;1.9508,-2.638,-1.0898;3.0435,-3.3996,.102;-3.0457,-3.3901,.0098;-1.5247,-2.572,.4946;-6.6103,-.0033,1.0015;-6.6851,-.1205,2.0962;-7.1157,.9366,.7344;-7.1687,-.8368,.5473;6.611,.0128,1.0013;7.1198,.9393,.6995;6.684,-.0618,2.0988;7.1674,-.8384,.5813;.0014,-.3242,1.7537;-1.0597,-.378,2.3702;1.0637,-.4085,2.3655;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361128317400</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.003942507822 0.000826388638 0.048131068392 0.016286709356</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00014943"
                              y3="-0.17776559"
                              z3="0.28239771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-0.67118527"
                              y3="0.3287179"
                              z3="-1.88925644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67479334"
                              y3="0.31527204"
                              z3="-1.89298906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37045752"
                              y3="0.49806663"
                              z3="-2.70310263">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37390086"
                              y3="0.4711015"
                              z3="-2.71091351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11014081"
                              y3="-0.06120157"
                              z3="-0.61994872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.10950968"
                              y3="-0.03863402"
                              z3="-0.61433943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46271888"
                              y3="-0.0176836"
                              z3="-0.21544577">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.13687169"
                              y3="-1.23224754"
                              z3="0.01084824">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.13171131"
                              y3="1.20898152"
                              z3="-0.05935068">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.47767244"
                              y3="-1.19767714"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4801656"
                              y3="1.20023848"
                              z3="0.31616155">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16957342"
                              y3="0.0089966"
                              z3="0.5569148">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.00305115"
                              y3="-2.14247538"
                              z3="0.57236194">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-5.00268345"
                              y3="2.15488406"
                              z3="0.43494221">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46276088"
                              y3="-0.03395742"
                              z3="-0.21930388">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.13310419"
                              y3="-1.24098137"
                              z3="0.05578526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.13603302"
                              y3="1.19556684"
                              z3="-0.10612029">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.47425445"
                              y3="-1.19519569"
                              z3="0.44259375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.48461885"
                              y3="1.19677006"
                              z3="0.26859096">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.17090069"
                              y3="0.01357487"
                              z3="0.55288213">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.99610614"
                              y3="-2.13415359"
                              z3="0.6531">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.00922829"
                              y3="2.1538811"
                              z3="0.35374029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.40113936"
                              y3="-2.546194"
                              z3="-0.06958245">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.40681356"
                              y3="2.48742443"
                              z3="-0.37389402">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.18927801"
                              y3="2.6168491"
                              z3="-1.45195096">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.40925613"
                              y3="-2.53327263"
                              z3="-0.17844198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.98618564"
                              y3="-2.60218753"
                              z3="-1.19430482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.39927739"
                              y3="2.50552355"
                              z3="-0.28664312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.44287214"
                              y3="2.50823861"
                              z3="0.25908531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-3.00079425"
                              y3="3.3648963"
                              z3="0.0466079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.15670149"
                              y3="2.65189315"
                              z3="-1.35272809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.00335235"
                              y3="3.35167531"
                              z3="-0.03927201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.43371056"
                              y3="2.5013294"
                              z3="0.14947775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.58536637"
                              y3="-2.58381513"
                              z3="0.67567602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.925319"
                              y3="-2.63762881"
                              z3="-1.06137821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.07565872"
                              y3="-3.40184231"
                              z3="0.08369872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.07483376"
                              y3="-3.39342152"
                              z3="-0.01488317">
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                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.55957935"
                              y3="-2.59084091"
                              z3="0.52426147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.6106776"
                              y3="0.01701714"
                              z3="1.00005947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68626974"
                              y3="-0.08857713"
                              z3="2.0941973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11294685"
                              y3="0.95474138"
                              z3="0.72409004">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17161"
                              y3="-0.81753369"
                              z3="0.5549152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.61196955"
                              y3="0.03344054"
                              z3="0.99609558">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.11240615"
                              y3="0.96696628"
                              z3="0.70084688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68697615"
                              y3="-0.0497977"
                              z3="2.09300196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.175388"
                              y3="-0.80967176"
                              z3="0.56828357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00121515"
                              y3="-0.35851543"
                              z3="1.74327339">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0631243"
                              y3="-0.41952492"
                              z3="2.35862502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05970504"
                              y3="-0.44716706"
                              z3="2.35701796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0001,-.1778,.2824;-.6712,.3287,-1.8893;.6748,.3153,-1.893;-1.3705,.4981,-2.7031;1.3739,.4711,-2.7109;1.1101,-.0612,-.6199;-1.1095,-.0386,-.6143;-2.4627,-.0177,-.2154;-3.1369,-1.2322,.0108;-3.1317,1.209,-.0594;-4.4777,-1.1977,.3994;-4.4802,1.2002,.3162;-5.1696,.009,.5569;-5.0031,-2.1425,.5724;-5.0027,2.1549,.4349;2.4628,-.034,-.2193;3.1331,-1.241,.0558;3.136,1.1956,-.1061;4.4743,-1.1952,.4426;4.4846,1.1968,.2686;5.1709,.0136,.5529;4.9961,-2.1342,.6531;5.0092,2.1539,.3537;2.4011,-2.5462,-.0696;2.4068,2.4874,-.3739;2.1893,2.6168,-1.452;-2.4093,-2.5333,-.1784;-1.9862,-2.6022,-1.1943;-2.3993,2.5055,-.2866;-1.4429,2.5082,.2591;-3.0008,3.3649,.0466;-2.1567,2.6519,-1.3527;3.0034,3.3517,-.0393;1.4337,2.5013,.1495;1.5854,-2.5838,.6757;1.9253,-2.6376,-1.0614;3.0757,-3.4018,.0837;-3.0748,-3.3934,-.0149;-1.5596,-2.5908,.5243;-6.6107,.017,1.0001;-6.6863,-.0886,2.0942;-7.1129,.9547,.7241;-7.1716,-.8175,.5549;6.612,.0334,.9961;7.1124,.967,.7008;6.687,-.0498,2.093;7.1754,-.8097,.5683;-.0012,-.3585,1.7433;-1.0631,-.4195,2.3586;1.0597,-.4472,2.357;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361174057326</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.004933377866 0.001199617409 0.125648411126 0.022073197578</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00080944"
                              y3="-0.18394907"
                              z3="0.26518496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67395994"
                              y3="0.3401774"
                              z3="-1.8927448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67268556"
                              y3="0.32974516"
                              z3="-1.89856828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37442127"
                              y3="0.52349026"
                              z3="-2.7063177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.36966904"
                              y3="0.50333731"
                              z3="-2.71849945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11241566"
                              y3="-0.0688758"
                              z3="-0.63343338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11111335"
                              y3="-0.05227151"
                              z3="-0.62459958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46244349"
                              y3="-0.02389659"
                              z3="-0.22189098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1382252"
                              y3="-1.2372792"
                              z3="0.00609547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.12680738"
                              y3="1.20431248"
                              z3="-0.05610436">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.47812213"
                              y3="-1.20096111"
                              z3="0.39861537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4729821"
                              y3="1.19666382"
                              z3="0.32589132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16583615"
                              y3="0.00638324"
                              z3="0.56301578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.00537904"
                              y3="-2.14493982"
                              z3="0.56943537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.99151686"
                              y3="2.15190938"
                              z3="0.45401068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46411596"
                              y3="-0.03222506"
                              z3="-0.23290403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.13095976"
                              y3="-1.23802442"
                              z3="0.0605297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.13849169"
                              y3="1.19679021"
                              z3="-0.12611756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.46970835"
                              y3="-1.19250913"
                              z3="0.45346171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.48552123"
                              y3="1.19708514"
                              z3="0.25364552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16880531"
                              y3="0.01550486"
                              z3="0.55225214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.98693185"
                              y3="-2.13122349"
                              z3="0.67917622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.01007768"
                              y3="2.15319898"
                              z3="0.33612478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.39412831"
                              y3="-2.54013809"
                              z3="-0.0589214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.40879664"
                              y3="2.48699347"
                              z3="-0.38443624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.17055764"
                              y3="2.61542483"
                              z3="-1.44995961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.40987302"
                              y3="-2.5378752"
                              z3="-0.18056749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.93779347"
                              y3="-2.58411595"
                              z3="-1.18242917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.39168913"
                              y3="2.50108718"
                              z3="-0.27166457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.44475602"
                              y3="2.50159551"
                              z3="0.28763786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.9983484"
                              y3="3.35735141"
                              z3="0.05175927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13261121"
                              y3="2.65062188"
                              z3="-1.33163784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.005362"
                              y3="3.35356828"
                              z3="-0.06224375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.45027481"
                              y3="2.48866473"
                              z3="0.15513411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.51159937"
                              y3="-2.51885782"
                              z3="0.59910536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.02401316"
                              y3="-2.68565922"
                              z3="-1.08279921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.02974111"
                              y3="-3.39688849"
                              z3="0.20934713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.09076022"
                              y3="-3.39924345"
                              z3="-0.06605678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.58933309"
                              y3="-2.61629555"
                              z3="0.56121719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60562942"
                              y3="0.0189298"
                              z3="1.01065395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67907549"
                              y3="-0.04669586"
                              z3="2.10384968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11660442"
                              y3="0.93894048"
                              z3="0.70518985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.15919541"
                              y3="-0.83122899"
                              z3="0.59898651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60760537"
                              y3="0.03530691"
                              z3="1.00142708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.10854364"
                              y3="0.97009487"
                              z3="0.71241526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67933381"
                              y3="-0.05300847"
                              z3="2.09746074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17225463"
                              y3="-0.80486186"
                              z3="0.57189551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00195362"
                              y3="-0.35976332"
                              z3="1.71590763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06794441"
                              y3="-0.44153976"
                              z3="2.32660083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05610183"
                              y3="-0.46076699"
                              z3="2.33092098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0008,-.1839,.2652;-.674,.3402,-1.8927;.6727,.3297,-1.8986;-1.3744,.5235,-2.7063;1.3697,.5033,-2.7185;1.1124,-.0689,-.6334;-1.1111,-.0523,-.6246;-2.4624,-.0239,-.2219;-3.1382,-1.2373,.0061;-3.1268,1.2043,-.0561;-4.4781,-1.201,.3986;-4.473,1.1967,.3259;-5.1658,.0064,.563;-5.0054,-2.1449,.5694;-4.9915,2.1519,.454;2.4641,-.0322,-.2329;3.131,-1.238,.0605;3.1385,1.1968,-.1261;4.4697,-1.1925,.4535;4.4855,1.1971,.2536;5.1688,.0155,.5523;4.9869,-2.1312,.6792;5.0101,2.1532,.3361;2.3941,-2.5401,-.0589;2.4088,2.487,-.3844;2.1706,2.6154,-1.45;-2.4099,-2.5379,-.1806;-1.9378,-2.5841,-1.1824;-2.3917,2.5011,-.2717;-1.4448,2.5016,.2876;-2.9983,3.3574,.0518;-2.1326,2.6506,-1.3316;3.0054,3.3536,-.0622;1.4503,2.4887,.1551;1.5116,-2.5189,.5991;2.024,-2.6857,-1.0828;3.0297,-3.3969,.2093;-3.0908,-3.3992,-.0661;-1.5893,-2.6163,.5612;-6.6056,.0189,1.0107;-6.6791,-.0467,2.1038;-7.1166,.9389,.7052;-7.1592,-.8312,.599;6.6076,.0353,1.0014;7.1085,.9701,.7124;6.6793,-.053,2.0975;7.1723,-.8049,.5719;-.002,-.3598,1.7159;-1.0679,-.4415,2.3266;1.0561,-.4608,2.3309;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360914082282</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.010054683925 0.002223392464 0.037963584130 0.007357722191</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00039143"
                              y3="-0.18494003"
                              z3="0.27200884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67318481"
                              y3="0.3439022"
                              z3="-1.89111217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67285494"
                              y3="0.32851252"
                              z3="-1.89604779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3727826"
                              y3="0.52958004"
                              z3="-2.70388512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37035967"
                              y3="0.49840943"
                              z3="-2.71397677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11123633"
                              y3="-0.07004703"
                              z3="-0.62866014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.110522"
                              y3="-0.0419938"
                              z3="-0.62157206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46223972"
                              y3="-0.02065325"
                              z3="-0.21868732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.13726459"
                              y3="-1.23477914"
                              z3="0.00739352">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.12844436"
                              y3="1.20692498"
                              z3="-0.055178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.47759194"
                              y3="-1.19885496"
                              z3="0.39881737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.47522188"
                              y3="1.19922315"
                              z3="0.32425933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16675189"
                              y3="0.00826472"
                              z3="0.56192658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.00453191"
                              y3="-2.14310135"
                              z3="0.56957633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.9950211"
                              y3="2.15450967"
                              z3="0.44922316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4630685"
                              y3="-0.03601538"
                              z3="-0.22707439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.13202379"
                              y3="-1.24112525"
                              z3="0.06283426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.13595342"
                              y3="1.19422506"
                              z3="-0.12070691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.47143904"
                              y3="-1.19294428"
                              z3="0.45420132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.48388989"
                              y3="1.19737268"
                              z3="0.25657353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16900593"
                              y3="0.01653628"
                              z3="0.55371253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.99119137"
                              y3="-2.13062773"
                              z3="0.67736149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.00788003"
                              y3="2.154894"
                              z3="0.33656083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.4000639"
                              y3="-2.54637613"
                              z3="-0.06027222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.40541337"
                              y3="2.4841172"
                              z3="-0.38639386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.17234065"
                              y3="2.60890123"
                              z3="-1.45570088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.41220286"
                              y3="-2.53635256"
                              z3="-0.18424855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.97575705"
                              y3="-2.59601436"
                              z3="-1.19238354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.39363598"
                              y3="2.50341641"
                              z3="-0.27607758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.44264344"
                              y3="2.50624735"
                              z3="0.27819768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.99752356"
                              y3="3.36135167"
                              z3="0.04968828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13862365"
                              y3="2.6492508"
                              z3="-1.33785939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="3.00138822"
                              y3="3.35053473"
                              z3="-0.06460168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.44295638"
                              y3="2.49384035"
                              z3="0.14810404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.52580725"
                              y3="-2.54151714"
                              z3="0.60848702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.01723399"
                              y3="-2.68564916"
                              z3="-1.08133596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.04599404"
                              y3="-3.39861999"
                              z3="0.19106835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.0805551"
                              y3="-3.39569371"
                              z3="-0.03867153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.57284232"
                              y3="-2.60395265"
                              z3="0.52652348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60669594"
                              y3="0.01977223"
                              z3="1.00873838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67951091"
                              y3="-0.05879859"
                              z3="2.10450031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.11401827"
                              y3="0.94784535"
                              z3="0.71221439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.16465962"
                              y3="-0.8267778"
                              z3="0.58581603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60858168"
                              y3="0.03888426"
                              z3="1.00124566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.10685143"
                              y3="0.9758461"
                              z3="0.7131286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68094721"
                              y3="-0.05111292"
                              z3="2.09781131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17582432"
                              y3="-0.7997167"
                              z3="0.56981342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00169473"
                              y3="-0.37213725"
                              z3="1.72842888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06477834"
                              y3="-0.44012709"
                              z3="2.34041809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05813136"
                              y3="-0.47035076"
                              z3="2.34086465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0004,-.1849,.272;-.6732,.3439,-1.8911;.6729,.3285,-1.896;-1.3728,.5296,-2.7039;1.3704,.4984,-2.714;1.1112,-.07,-.6287;-1.1105,-.042,-.6216;-2.4622,-.0207,-.2187;-3.1373,-1.2348,.0074;-3.1284,1.2069,-.0552;-4.4776,-1.1989,.3988;-4.4752,1.1992,.3243;-5.1668,.0083,.5619;-5.0045,-2.1431,.5696;-4.995,2.1545,.4492;2.4631,-.036,-.2271;3.132,-1.2411,.0628;3.136,1.1942,-.1207;4.4714,-1.1929,.4542;4.4839,1.1974,.2566;5.169,.0165,.5537;4.9912,-2.1306,.6774;5.0079,2.1549,.3366;2.4001,-2.5464,-.0603;2.4054,2.4841,-.3864;2.1723,2.6089,-1.4557;-2.4122,-2.5364,-.1842;-1.9758,-2.596,-1.1924;-2.3936,2.5034,-.2761;-1.4426,2.5062,.2782;-2.9975,3.3614,.0497;-2.1386,2.6493,-1.3379;3.0014,3.3505,-.0646;1.443,2.4938,.1481;1.5258,-2.5415,.6085;2.0172,-2.6856,-1.0813;3.046,-3.3986,.1911;-3.0806,-3.3957,-.0387;-1.5728,-2.604,.5265;-6.6067,.0198,1.0087;-6.6795,-.0588,2.1045;-7.114,.9478,.7122;-7.1647,-.8268,.5858;6.6086,.0389,1.0012;7.1069,.9758,.7131;6.6809,-.0511,2.0978;7.1758,-.7997,.5698;-.0017,-.3721,1.7284;-1.0648,-.4401,2.3404;1.0581,-.4704,2.3409;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361199658068</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.003752522793 0.000683523008 0.054485987682 0.010611074773</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.0010536"
                              y3="-0.18920386"
                              z3="0.27595828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67185763"
                              y3="0.33201516"
                              z3="-1.89044858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67394228"
                              y3="0.31441485"
                              z3="-1.89411276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37082589"
                              y3="0.5124202"
                              z3="-2.70275442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37284255"
                              y3="0.4768217"
                              z3="-2.71009765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.10986646"
                              y3="-0.07148458"
                              z3="-0.62558601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11067766"
                              y3="-0.0415343"
                              z3="-0.6203162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46293661"
                              y3="-0.01993259"
                              z3="-0.2188074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1404571"
                              y3="-1.23298063"
                              z3="0.00604523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.12743016"
                              y3="1.20862139"
                              z3="-0.05726488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.4805142"
                              y3="-1.19450191"
                              z3="0.39729047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.47451376"
                              y3="1.20378244"
                              z3="0.32176714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16762634"
                              y3="0.01408218"
                              z3="0.56035532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.00903836"
                              y3="-2.13785141"
                              z3="0.56860467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.99292263"
                              y3="2.16008096"
                              z3="0.44529643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4615658"
                              y3="-0.03861293"
                              z3="-0.22235325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.13535151"
                              y3="-1.24220566"
                              z3="0.05885044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.13077238"
                              y3="1.19350359"
                              z3="-0.11157671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.47503236"
                              y3="-1.19055679"
                              z3="0.44943523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.47885244"
                              y3="1.20000737"
                              z3="0.26487485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16812566"
                              y3="0.02043291"
                              z3="0.55568125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="4.99884431"
                              y3="-2.12683994"
                              z3="0.66601984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="5.00043722"
                              y3="2.15908173"
                              z3="0.34647222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.41045251"
                              y3="-2.55106971"
                              z3="-0.06920554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.39916496"
                              y3="2.48345726"
                              z3="-0.38211522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.16331994"
                              y3="2.6019662"
                              z3="-1.45204118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.41765203"
                              y3="-2.53630598"
                              z3="-0.18248664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.95327774"
                              y3="-2.58623181"
                              z3="-1.1813485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.39017224"
                              y3="2.50307444"
                              z3="-0.28195123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.43418157"
                              y3="2.50215532"
                              z3="0.26451412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.98846528"
                              y3="3.36321911"
                              z3="0.05204652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14460454"
                              y3="2.64995918"
                              z3="-1.34680425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.9976211"
                              y3="3.34907829"
                              z3="-0.06921305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.43912748"
                              y3="2.50523454"
                              z3="0.1541709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.56180905"
                              y3="-2.57455036"
                              z3="0.63407529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.98671887"
                              y3="-2.67023056"
                              z3="-1.07856148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.07617836"
                              y3="-3.39955975"
                              z3="0.13658236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.09593559"
                              y3="-3.39446554"
                              z3="-0.0624158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.59551084"
                              y3="-2.61507877"
                              z3="0.55123486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60705895"
                              y3="0.02678513"
                              z3="1.00837814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67817484"
                              y3="-0.07613208"
                              z3="2.10547403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.1073"
                              y3="0.9675808"
                              z3="0.73131077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17295746"
                              y3="-0.80914706"
                              z3="0.56623232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60834351"
                              y3="0.04633016"
                              z3="1.00110292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.10598788"
                              y3="0.98013988"
                              z3="0.70474942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68248808"
                              y3="-0.03401515"
                              z3="2.09756762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.1748633"
                              y3="-0.79512221"
                              z3="0.57640753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00420128"
                              y3="-0.37911677"
                              z3="1.73567983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06627777"
                              y3="-0.43762409"
                              z3="2.34940279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05604565"
                              y3="-0.47580701"
                              z3="2.34893178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0011,-.1892,.276;-.6719,.332,-1.8904;.6739,.3144,-1.8941;-1.3708,.5124,-2.7028;1.3728,.4768,-2.7101;1.1099,-.0715,-.6256;-1.1107,-.0415,-.6203;-2.4629,-.0199,-.2188;-3.1405,-1.233,.006;-3.1274,1.2086,-.0573;-4.4805,-1.1945,.3973;-4.4745,1.2038,.3218;-5.1676,.0141,.5604;-5.009,-2.1379,.5686;-4.9929,2.1601,.4453;2.4616,-.0386,-.2224;3.1354,-1.2422,.0589;3.1308,1.1935,-.1116;4.475,-1.1906,.4494;4.4789,1.2,.2649;5.1681,.0204,.5557;4.9988,-2.1268,.666;5.0004,2.1591,.3465;2.4105,-2.5511,-.0692;2.3992,2.4835,-.3821;2.1633,2.602,-1.452;-2.4177,-2.5363,-.1825;-1.9533,-2.5862,-1.1813;-2.3902,2.5031,-.282;-1.4342,2.5022,.2645;-2.9885,3.3632,.052;-2.1446,2.65,-1.3468;2.9976,3.3491,-.0692;1.4391,2.5052,.1542;1.5618,-2.5746,.6341;1.9867,-2.6702,-1.0786;3.0762,-3.3996,.1366;-3.0959,-3.3945,-.0624;-1.5955,-2.6151,.5512;-6.6071,.0268,1.0084;-6.6782,-.0761,2.1055;-7.1073,.9676,.7313;-7.173,-.8091,.5662;6.6083,.0463,1.0011;7.106,.9801,.7047;6.6825,-.034,2.0976;7.1749,-.7951,.5764;-.0042,-.3791,1.7357;-1.0663,-.4376,2.3494;1.056,-.4758,2.3489;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361217778791</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.003915222693 0.000761868286 0.097418324578 0.015304795435</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00097556"
                              y3="-0.20796974"
                              z3="0.27298703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67076667"
                              y3="0.3322873"
                              z3="-1.89068974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67504234"
                              y3="0.31351204"
                              z3="-1.8944164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3693654"
                              y3="0.51594194"
                              z3="-2.70260198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37437924"
                              y3="0.47911445"
                              z3="-2.71008064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11050902"
                              y3="-0.08298684"
                              z3="-0.62773854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11072181"
                              y3="-0.05251967"
                              z3="-0.62219818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46275321"
                              y3="-0.0224503"
                              z3="-0.22082852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.14519131"
                              y3="-1.23224243"
                              z3="0.00418414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.12226508"
                              y3="1.20910551"
                              z3="-0.05843425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48483354"
                              y3="-1.18892828"
                              z3="0.39721432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.46898078"
                              y3="1.20910857"
                              z3="0.32162137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16678416"
                              y3="0.02194505"
                              z3="0.56125013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.01650783"
                              y3="-2.13033731"
                              z3="0.56909623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.98375719"
                              y3="2.16724732"
                              z3="0.44613929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46139853"
                              y3="-0.04326006"
                              z3="-0.22294112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14126438"
                              y3="-1.24381201"
                              z3="0.05754981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.1241308"
                              y3="1.19202541"
                              z3="-0.10946118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48004455"
                              y3="-1.18599964"
                              z3="0.45045867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.47133956"
                              y3="1.20444168"
                              z3="0.27001926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16643871"
                              y3="0.02815396"
                              z3="0.5602041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.00871031"
                              y3="-2.11991764"
                              z3="0.66553312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.9877108"
                              y3="2.1657962"
                              z3="0.35423077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.42345198"
                              y3="-2.55615845"
                              z3="-0.07257596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.388032"
                              y3="2.47924488"
                              z3="-0.38054275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.15192864"
                              y3="2.59584053"
                              z3="-1.44939237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.42698712"
                              y3="-2.53731962"
                              z3="-0.18814507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.98598323"
                              y3="-2.59711368"
                              z3="-1.1946119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.38127734"
                              y3="2.50130024"
                              z3="-0.28337094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.41937748"
                              y3="2.49298559"
                              z3="0.25375534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.9733377"
                              y3="3.3626085"
                              z3="0.0622032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14689571"
                              y3="2.6537359"
                              z3="-1.35103371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.98297627"
                              y3="3.347112"
                              z3="-0.06879487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.42852825"
                              y3="2.49902804"
                              z3="0.15489484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.59332645"
                              y3="-2.59811563"
                              z3="0.65466665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.97118761"
                              y3="-2.660042"
                              z3="-1.07255984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.10260646"
                              y3="-3.40302202"
                              z3="0.10021147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.10022599"
                              y3="-3.39359929"
                              z3="-0.04580404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.59054616"
                              y3="-2.60827152"
                              z3="0.52620629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60520568"
                              y3="0.04259754"
                              z3="1.01270556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67370419"
                              y3="0.02128624"
                              z3="2.11098564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.12301588"
                              y3="0.94854845"
                              z3="0.67141129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.15502135"
                              y3="-0.82953774"
                              z3="0.63702102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60599677"
                              y3="0.06062074"
                              z3="1.00738385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.09871555"
                              y3="0.99855952"
                              z3="0.71483895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67942979"
                              y3="-0.02343639"
                              z3="2.10371439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17780573"
                              y3="-0.77619409"
                              z3="0.57997773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00501168"
                              y3="-0.40971138"
                              z3="1.73102843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0679857"
                              y3="-0.4723079"
                              z3="2.3445701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05465359"
                              y3="-0.51281063"
                              z3="2.34521079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.001,-.208,.273;-.6708,.3323,-1.8907;.675,.3135,-1.8944;-1.3694,.5159,-2.7026;1.3744,.4791,-2.7101;1.1105,-.083,-.6277;-1.1107,-.0525,-.6222;-2.4628,-.0225,-.2208;-3.1452,-1.2322,.0042;-3.1223,1.2091,-.0584;-4.4848,-1.1889,.3972;-4.469,1.2091,.3216;-5.1668,.0219,.5613;-5.0165,-2.1303,.5691;-4.9838,2.1672,.4461;2.4614,-.0433,-.2229;3.1413,-1.2438,.0575;3.1241,1.192,-.1095;4.48,-1.186,.4505;4.4713,1.2044,.27;5.1664,.0282,.5602;5.0087,-2.1199,.6655;4.9877,2.1658,.3542;2.4235,-2.5562,-.0726;2.388,2.4792,-.3805;2.1519,2.5958,-1.4494;-2.427,-2.5373,-.1881;-1.986,-2.5971,-1.1946;-2.3813,2.5013,-.2834;-1.4194,2.493,.2538;-2.9733,3.3626,.0622;-2.1469,2.6537,-1.351;2.983,3.3471,-.0688;1.4285,2.499,.1549;1.5933,-2.5981,.6547;1.9712,-2.66,-1.0726;3.1026,-3.403,.1002;-3.1002,-3.3936,-.0458;-1.5905,-2.6083,.5262;-6.6052,.0426,1.0127;-6.6737,.0213,2.111;-7.123,.9485,.6714;-7.155,-.8295,.637;6.606,.0606,1.0074;7.0987,.9986,.7148;6.6794,-.0234,2.1037;7.1778,-.7762,.58;-.005,-.4097,1.731;-1.068,-.4723,2.3446;1.0547,-.5128,2.3452;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361238335713</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.003275883984 0.000773042840 0.078195525869 0.022073839364</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00079083"
                              y3="-0.21968358"
                              z3="0.26209421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67391573"
                              y3="0.34226508"
                              z3="-1.88955259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67199578"
                              y3="0.32012899"
                              z3="-1.89595551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37362465"
                              y3="0.54059354"
                              z3="-2.7001211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.36881934"
                              y3="0.49837566"
                              z3="-2.71325294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11236239"
                              y3="-0.10782524"
                              z3="-0.63578138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11154562"
                              y3="-0.06885806"
                              z3="-0.62605941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46182558"
                              y3="-0.0253021"
                              z3="-0.2207612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.14663459"
                              y3="-1.23249046"
                              z3="0.01246307">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.11639996"
                              y3="1.20872955"
                              z3="-0.05925712">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48554991"
                              y3="-1.18504946"
                              z3="0.40556716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.46331489"
                              y3="1.21253202"
                              z3="0.32166781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16467885"
                              y3="0.02853466"
                              z3="0.56412843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.01910016"
                              y3="-2.12442696"
                              z3="0.58203909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.97494298"
                              y3="2.17220534"
                              z3="0.44568715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46173783"
                              y3="-0.05230916"
                              z3="-0.23016391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14431414"
                              y3="-1.24969172"
                              z3="0.06177829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11808205"
                              y3="1.18643696"
                              z3="-0.11832481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48126667"
                              y3="-1.1856479"
                              z3="0.45912417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.46293213"
                              y3="1.20479715"
                              z3="0.26778994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1621731"
                              y3="0.03233638"
                              z3="0.56504492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.01283605"
                              y3="-2.11716403"
                              z3="0.68050241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.97341076"
                              y3="2.16815344"
                              z3="0.35442982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.43039775"
                              y3="-2.56296672"
                              z3="-0.07361974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.37793032"
                              y3="2.46849128"
                              z3="-0.39181107">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.22167884"
                              y3="2.62242324"
                              z3="-1.48108507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.42675783"
                              y3="-2.53685282"
                              z3="-0.1757928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.04436095"
                              y3="-2.62961094"
                              z3="-1.20138487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.37222031"
                              y3="2.49927805"
                              z3="-0.28117577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.41250444"
                              y3="2.48551997"
                              z3="0.25710596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.96258448"
                              y3="3.36019047"
                              z3="0.06253399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13444247"
                              y3="2.65406997"
                              z3="-1.34645296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.93845865"
                              y3="3.34039296"
                              z3="0.00454742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3694329"
                              y3="2.43489125"
                              z3="0.07669931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.5728887"
                              y3="-2.59015004"
                              z3="0.61607068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.02250082"
                              y3="-2.67866151"
                              z3="-1.08573527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.09511913"
                              y3="-3.41261627"
                              z3="0.13564041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.07909461"
                              y3="-3.39278689"
                              z3="0.03197028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.55236598"
                              y3="-2.5729571"
                              z3="0.49024206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60340664"
                              y3="0.05191696"
                              z3="1.01511582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67270741"
                              y3="-0.03980457"
                              z3="2.11096387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.10092768"
                              y3="0.98956435"
                              z3="0.7313889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17273208"
                              y3="-0.78413984"
                              z3="0.58387577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.6002206"
                              y3="0.07302596"
                              z3="1.01578873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.08295717"
                              y3="1.02259796"
                              z3="0.73932862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67287435"
                              y3="-0.02941899"
                              z3="2.11173787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18215956"
                              y3="-0.75089093"
                              z3="0.57384722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00096663"
                              y3="-0.40929176"
                              z3="1.71154853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06515596"
                              y3="-0.48001955"
                              z3="2.32437473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05655008"
                              y3="-0.52475119"
                              z3="2.32624265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0008,-.2197,.2621;-.6739,.3423,-1.8896;.672,.3201,-1.896;-1.3736,.5406,-2.7001;1.3688,.4984,-2.7133;1.1124,-.1078,-.6358;-1.1115,-.0689,-.6261;-2.4618,-.0253,-.2208;-3.1466,-1.2325,.0125;-3.1164,1.2087,-.0593;-4.4855,-1.185,.4056;-4.4633,1.2125,.3217;-5.1647,.0285,.5641;-5.0191,-2.1244,.582;-4.9749,2.1722,.4457;2.4617,-.0523,-.2302;3.1443,-1.2497,.0618;3.1181,1.1864,-.1183;4.4813,-1.1856,.4591;4.4629,1.2048,.2678;5.1622,.0323,.565;5.0128,-2.1172,.6805;4.9734,2.1682,.3544;2.4304,-2.563,-.0736;2.3779,2.4685,-.3918;2.2217,2.6224,-1.4811;-2.4268,-2.5369,-.1758;-2.0444,-2.6296,-1.2014;-2.3722,2.4993,-.2812;-1.4125,2.4855,.2571;-2.9626,3.3602,.0625;-2.1344,2.6541,-1.3465;2.9385,3.3404,.0045;1.3694,2.4349,.0767;1.5729,-2.5902,.6161;2.0225,-2.6787,-1.0857;3.0951,-3.4126,.1356;-3.0791,-3.3928,.032;-1.5524,-2.573,.4902;-6.6034,.0519,1.0151;-6.6727,-.0398,2.111;-7.1009,.9896,.7314;-7.1727,-.7841,.5839;6.6002,.073,1.0158;7.083,1.0226,.7393;6.6729,-.0294,2.1117;7.1822,-.7509,.5738;-.001,-.4093,1.7115;-1.0652,-.48,2.3244;1.0566,-.5248,2.3262;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.360896255072</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.013905528081 0.002854640122 0.039764521941 0.007357854546</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00114355"
                              y3="-0.21749252"
                              z3="0.26404427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67324475"
                              y3="0.3348465"
                              z3="-1.89191622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67247927"
                              y3="0.31386939"
                              z3="-1.89885926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37311545"
                              y3="0.53131285"
                              z3="-2.70175142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.36952408"
                              y3="0.48979428"
                              z3="-2.71555957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11168268"
                              y3="-0.0971243"
                              z3="-0.6374542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11105243"
                              y3="-0.06090613"
                              z3="-0.6269278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46148248"
                              y3="-0.02475496"
                              z3="-0.22065979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.14653679"
                              y3="-1.23253176"
                              z3="0.00939749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.116576"
                              y3="1.20885695"
                              z3="-0.05732651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48539902"
                              y3="-1.18502749"
                              z3="0.40347086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.46344875"
                              y3="1.21292231"
                              z3="0.32337536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16457738"
                              y3="0.02838713"
                              z3="0.5643877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.01920011"
                              y3="-2.12465547"
                              z3="0.57872149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.97510558"
                              y3="2.17281151"
                              z3="0.4475582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46153436"
                              y3="-0.04995168"
                              z3="-0.2308494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14413777"
                              y3="-1.24762377"
                              z3="0.05769762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11874285"
                              y3="1.1879242"
                              z3="-0.11692692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48089944"
                              y3="-1.18401503"
                              z3="0.4563249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.46414993"
                              y3="1.20620821"
                              z3="0.26830171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16252081"
                              y3="0.03332841"
                              z3="0.56457402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.01176306"
                              y3="-2.1156385"
                              z3="0.67786795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.97561731"
                              y3="2.16976486"
                              z3="0.35403409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.43057195"
                              y3="-2.5621415"
                              z3="-0.0741497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.37818507"
                              y3="2.47116318"
                              z3="-0.39027208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1840329"
                              y3="2.608121"
                              z3="-1.4677869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.43013269"
                              y3="-2.53901623"
                              z3="-0.1814467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.03741313"
                              y3="-2.62552483"
                              z3="-1.20569688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.37177864"
                              y3="2.49935947"
                              z3="-0.2800133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.41152784"
                              y3="2.48775975"
                              z3="0.25891951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.96198352"
                              y3="3.36115536"
                              z3="0.06339512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13329652"
                              y3="2.65209907"
                              z3="-1.34573871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.95227869"
                              y3="3.34043907"
                              z3="-0.0352171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.39572655"
                              y3="2.46328394"
                              z3="0.10915589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.5779383"
                              y3="-2.59086174"
                              z3="0.62406946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.01344478"
                              y3="-2.6813371"
                              z3="-1.08537635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.10017505"
                              y3="-3.40845887"
                              z3="0.13343696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.09053954"
                              y3="-3.39391512"
                              z3="0.01470954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.561709"
                              y3="-2.58592336"
                              z3="0.4947969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.6033386"
                              y3="0.05175266"
                              z3="1.0148601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6730102"
                              y3="-0.03458262"
                              z3="2.11113667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.1018577"
                              y3="0.98775213"
                              z3="0.72642283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17165819"
                              y3="-0.78693207"
                              z3="0.58730215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60009505"
                              y3="0.07267021"
                              z3="1.01725838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.08427145"
                              y3="1.02124759"
                              z3="0.74180826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67068679"
                              y3="-0.02958138"
                              z3="2.11301367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18198792"
                              y3="-0.75164682"
                              z3="0.57692438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00006602"
                              y3="-0.41800652"
                              z3="1.71872576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06274774"
                              y3="-0.48087213"
                              z3="2.33252049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.059338"
                              y3="-0.52422478"
                              z3="2.33076887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0011,-.2175,.264;-.6732,.3348,-1.8919;.6725,.3139,-1.8989;-1.3731,.5313,-2.7018;1.3695,.4898,-2.7156;1.1117,-.0971,-.6375;-1.1111,-.0609,-.6269;-2.4615,-.0248,-.2207;-3.1465,-1.2325,.0094;-3.1166,1.2089,-.0573;-4.4854,-1.185,.4035;-4.4634,1.2129,.3234;-5.1646,.0284,.5644;-5.0192,-2.1247,.5787;-4.9751,2.1728,.4476;2.4615,-.05,-.2308;3.1441,-1.2476,.0577;3.1187,1.1879,-.1169;4.4809,-1.184,.4563;4.4641,1.2062,.2683;5.1625,.0333,.5646;5.0118,-2.1156,.6779;4.9756,2.1698,.354;2.4306,-2.5621,-.0741;2.3782,2.4712,-.3903;2.184,2.6081,-1.4678;-2.4301,-2.539,-.1814;-2.0374,-2.6255,-1.2057;-2.3718,2.4994,-.28;-1.4115,2.4878,.2589;-2.962,3.3612,.0634;-2.1333,2.6521,-1.3457;2.9523,3.3404,-.0352;1.3957,2.4633,.1092;1.5779,-2.5909,.6241;2.0134,-2.6813,-1.0854;3.1002,-3.4085,.1334;-3.0905,-3.3939,.0147;-1.5617,-2.5859,.4948;-6.6033,.0518,1.0149;-6.673,-.0346,2.1111;-7.1019,.9878,.7264;-7.1717,-.7869,.5873;6.6001,.0727,1.0173;7.0843,1.0212,.7418;6.6707,-.0296,2.113;7.182,-.7516,.5769;-.0001,-.418,1.7187;-1.0627,-.4809,2.3325;1.0593,-.5242,2.3308;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361280834176</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.002313967520 0.000575960726 0.059933451221 0.010606012807</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00144602"
                              y3="-0.22877019"
                              z3="0.2645786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67164503"
                              y3="0.33054293"
                              z3="-1.89153989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67389192"
                              y3="0.30992569"
                              z3="-1.89803409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37097495"
                              y3="0.52340005"
                              z3="-2.70068121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37132763"
                              y3="0.48276295"
                              z3="-2.71360592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11221268"
                              y3="-0.10430319"
                              z3="-0.63692891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11042774"
                              y3="-0.06802551"
                              z3="-0.62709076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46084603"
                              y3="-0.02823298"
                              z3="-0.22054128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.15152495"
                              y3="-1.23336223"
                              z3="0.00813809">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.11141289"
                              y3="1.20792762"
                              z3="-0.05731445">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48970959"
                              y3="-1.18010334"
                              z3="0.40392705">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.45781576"
                              y3="1.21744565"
                              z3="0.3249228">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16353875"
                              y3="0.03583037"
                              z3="0.56684732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.02768286"
                              y3="-2.1175894"
                              z3="0.5779818">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.96560079"
                              y3="2.17943881"
                              z3="0.44872046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46210589"
                              y3="-0.05223237"
                              z3="-0.22995616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14968199"
                              y3="-1.24753208"
                              z3="0.05527402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11477021"
                              y3="1.18837522"
                              z3="-0.11368661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48684375"
                              y3="-1.17922266"
                              z3="0.45271561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.46060054"
                              y3="1.21142931"
                              z3="0.26993191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16386328"
                              y3="0.0405238"
                              z3="0.56313814">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.02132777"
                              y3="-2.1092"
                              z3="0.67183279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.96865314"
                              y3="2.17696511"
                              z3="0.35712817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.44120621"
                              y3="-2.56520299"
                              z3="-0.07524691">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.36780224"
                              y3="2.46893435"
                              z3="-0.38138162">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.16808103"
                              y3="2.60629532"
                              z3="-1.4560697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.44527875"
                              y3="-2.54457607"
                              z3="-0.18838501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.04165691"
                              y3="-2.62214721"
                              z3="-1.20899862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.36385806"
                              y3="2.49617057"
                              z3="-0.28507222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.40211351"
                              y3="2.48621057"
                              z3="0.25086569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.95152645"
                              y3="3.3598453"
                              z3="0.056695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12768711"
                              y3="2.6446743"
                              z3="-1.35152156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.93756838"
                              y3="3.34080076"
                              z3="-0.02783519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.38831029"
                              y3="2.45526632"
                              z3="0.12107052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.60161681"
                              y3="-2.6061149"
                              z3="0.63895953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.00518521"
                              y3="-2.67804753"
                              z3="-1.07991367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.12035358"
                              y3="-3.40857582"
                              z3="0.1130644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.11744162"
                              y3="-3.39528158"
                              z3="-0.01058741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.58538439"
                              y3="-2.61054946"
                              z3="0.49759897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60196424"
                              y3="0.06449425"
                              z3="1.01795855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6719545"
                              y3="-0.03067878"
                              z3="2.11434409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.09473074"
                              y3="1.00674939"
                              z3="0.73664094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17581887"
                              y3="-0.76791754"
                              z3="0.58301412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.6012866"
                              y3="0.08579816"
                              z3="1.01632909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.09412311"
                              y3="1.01439408"
                              z3="0.7037656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67158322"
                              y3="0.03035207"
                              z3="2.11237349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.1744683"
                              y3="-0.75833428"
                              z3="0.61398317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00175945"
                              y3="-0.43483456"
                              z3="1.72023396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05953886"
                              y3="-0.49831906"
                              z3="2.33634063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06219365"
                              y3="-0.5413159"
                              z3="2.33106845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0014,-.2288,.2646;-.6716,.3305,-1.8915;.6739,.3099,-1.898;-1.371,.5234,-2.7007;1.3713,.4828,-2.7136;1.1122,-.1043,-.6369;-1.1104,-.068,-.6271;-2.4608,-.0282,-.2205;-3.1515,-1.2334,.0081;-3.1114,1.2079,-.0573;-4.4897,-1.1801,.4039;-4.4578,1.2174,.3249;-5.1635,.0358,.5668;-5.0277,-2.1176,.578;-4.9656,2.1794,.4487;2.4621,-.0522,-.23;3.1497,-1.2475,.0553;3.1148,1.1884,-.1137;4.4868,-1.1792,.4527;4.4606,1.2114,.2699;5.1639,.0405,.5631;5.0213,-2.1092,.6718;4.9687,2.177,.3571;2.4412,-2.5652,-.0752;2.3678,2.4689,-.3814;2.1681,2.6063,-1.4561;-2.4453,-2.5446,-.1884;-2.0417,-2.6221,-1.209;-2.3639,2.4962,-.2851;-1.4021,2.4862,.2509;-2.9515,3.3598,.0567;-2.1277,2.6447,-1.3515;2.9376,3.3408,-.0278;1.3883,2.4553,.1211;1.6016,-2.6061,.639;2.0052,-2.678,-1.0799;3.1204,-3.4086,.1131;-3.1174,-3.3953,-.0106;-1.5854,-2.6105,.4976;-6.602,.0645,1.018;-6.672,-.0307,2.1143;-7.0947,1.0067,.7366;-7.1758,-.7679,.583;6.6013,.0858,1.0163;7.0941,1.0144,.7038;6.6716,.0304,2.1124;7.1745,-.7583,.614;.0018,-.4348,1.7202;-1.0595,-.4983,2.3363;1.0622,-.5413,2.3311;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361288556185</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.003650547019 0.000689506642 0.091900521106 0.015301569328</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00121543"
                              y3="-0.23303971"
                              z3="0.2668048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67010166"
                              y3="0.32270564"
                              z3="-1.89115655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67511124"
                              y3="0.30253517"
                              z3="-1.89706685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36888606"
                              y3="0.50773096"
                              z3="-2.69963582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3732653"
                              y3="0.4676987"
                              z3="-2.71138354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11200918"
                              y3="-0.10805104"
                              z3="-0.63527179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1102015"
                              y3="-0.07261183"
                              z3="-0.62603487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46079473"
                              y3="-0.03074504"
                              z3="-0.21954245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.15418584"
                              y3="-1.23383191"
                              z3="0.0115244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.10993124"
                              y3="1.20694392"
                              z3="-0.06103059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49183513"
                              y3="-1.17666565"
                              z3="0.40825734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.45595202"
                              y3="1.22027467"
                              z3="0.32204319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16333514"
                              y3="0.04078683"
                              z3="0.56865442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.03152674"
                              y3="-2.11266994"
                              z3="0.58452286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.96215309"
                              y3="2.18353319"
                              z3="0.4421751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4617399"
                              y3="-0.05245405"
                              z3="-0.2269858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.15300886"
                              y3="-1.24700487"
                              z3="0.05267166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11144926"
                              y3="1.18982046"
                              z3="-0.10841907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48967183"
                              y3="-1.17600841"
                              z3="0.44919995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.45792171"
                              y3="1.21565742"
                              z3="0.27477118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16362664"
                              y3="0.04598171"
                              z3="0.56447006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.02702364"
                              y3="-2.10504038"
                              z3="0.66384129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.96426649"
                              y3="2.18268755"
                              z3="0.36271306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.44904515"
                              y3="-2.56691056"
                              z3="-0.08152369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.36398051"
                              y3="2.47038546"
                              z3="-0.37875127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1642163"
                              y3="2.60517833"
                              z3="-1.4529589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.45402024"
                              y3="-2.548431"
                              z3="-0.18352289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.02940104"
                              y3="-2.61724475"
                              z3="-1.19807035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.36151832"
                              y3="2.49319498"
                              z3="-0.29693263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.39462079"
                              y3="2.48180798"
                              z3="0.2292234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.94359282"
                              y3="3.35869799"
                              z3="0.05074623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.136084"
                              y3="2.64035869"
                              z3="-1.36601512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.93270422"
                              y3="3.34165517"
                              z3="-0.02938878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.38544245"
                              y3="2.46214218"
                              z3="0.12133815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6240609"
                              y3="-2.62482857"
                              z3="0.6511839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.99091041"
                              y3="-2.66859391"
                              z3="-1.07943953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.13925126"
                              y3="-3.40767314"
                              z3="0.080989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1389159"
                              y3="-3.39621827"
                              z3="-0.02862296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.60771739"
                              y3="-2.6302876"
                              z3="0.52131701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60147529"
                              y3="0.07326862"
                              z3="1.01992207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67254589"
                              y3="-0.01454447"
                              z3="2.1171635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.09337871"
                              y3="1.01386161"
                              z3="0.73203536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17533864"
                              y3="-0.76161867"
                              z3="0.59012691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60056696"
                              y3="0.09021103"
                              z3="1.01875118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.06866158"
                              y3="1.06326307"
                              z3="0.78393851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66934744"
                              y3="-0.06154845"
                              z3="2.11474847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.19953569"
                              y3="-0.70880465"
                              z3="0.54011315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00307061"
                              y3="-0.4372474"
                              z3="1.72463858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05614693"
                              y3="-0.49561656"
                              z3="2.34415592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06468572"
                              y3="-0.53860718"
                              z3="2.33476459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0012,-.233,.2668;-.6701,.3227,-1.8912;.6751,.3025,-1.8971;-1.3689,.5077,-2.6996;1.3733,.4677,-2.7114;1.112,-.1081,-.6353;-1.1102,-.0726,-.626;-2.4608,-.0307,-.2195;-3.1542,-1.2338,.0115;-3.1099,1.2069,-.061;-4.4918,-1.1767,.4083;-4.456,1.2203,.322;-5.1633,.0408,.5687;-5.0315,-2.1127,.5845;-4.9622,2.1835,.4422;2.4617,-.0525,-.227;3.153,-1.247,.0527;3.1114,1.1898,-.1084;4.4897,-1.176,.4492;4.4579,1.2157,.2748;5.1636,.046,.5645;5.027,-2.105,.6638;4.9643,2.1827,.3627;2.449,-2.5669,-.0815;2.364,2.4704,-.3788;2.1642,2.6052,-1.453;-2.454,-2.5484,-.1835;-2.0294,-2.6172,-1.1981;-2.3615,2.4932,-.2969;-1.3946,2.4818,.2292;-2.9436,3.3587,.0507;-2.1361,2.6404,-1.366;2.9327,3.3417,-.0294;1.3854,2.4621,.1213;1.6241,-2.6248,.6512;1.9909,-2.6686,-1.0794;3.1393,-3.4077,.081;-3.1389,-3.3962,-.0286;-1.6077,-2.6303,.5213;-6.6015,.0733,1.0199;-6.6725,-.0145,2.1172;-7.0934,1.0139,.732;-7.1753,-.7616,.5901;6.6006,.0902,1.0188;7.0687,1.0633,.7839;6.6693,-.0615,2.1147;7.1995,-.7088,.5401;.0031,-.4372,1.7246;-1.0561,-.4956,2.3442;1.0647,-.5386,2.3348;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361187504094</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.007882870335 0.001533982049 0.032094530824 0.005100655495</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00125267"
                              y3="-0.23313968"
                              z3="0.26542591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67140488"
                              y3="0.3184725"
                              z3="-1.89093721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67405115"
                              y3="0.29939917"
                              z3="-1.89697862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37068499"
                              y3="0.51485026"
                              z3="-2.70155332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37187993"
                              y3="0.47562175"
                              z3="-2.71343255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11228162"
                              y3="-0.10876853"
                              z3="-0.63543419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11051605"
                              y3="-0.07548176"
                              z3="-0.62611735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46097011"
                              y3="-0.03135776"
                              z3="-0.21982513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.154372"
                              y3="-1.23430272"
                              z3="0.01152802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.10926665"
                              y3="1.20664832"
                              z3="-0.06064715">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49237319"
                              y3="-1.17715614"
                              z3="0.40733058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.45539416"
                              y3="1.22005334"
                              z3="0.32224881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16344136"
                              y3="0.04065116"
                              z3="0.56780802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.03238687"
                              y3="-2.11302293"
                              z3="0.58346311">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.96118161"
                              y3="2.18341295"
                              z3="0.44334392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46175058"
                              y3="-0.05293147"
                              z3="-0.22775246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.15299968"
                              y3="-1.24734183"
                              z3="0.05293253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11081729"
                              y3="1.18914255"
                              z3="-0.10851983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4898"
                              y3="-1.17643334"
                              z3="0.44983363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.45646115"
                              y3="1.2147864"
                              z3="0.27621097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.16293239"
                              y3="0.04518439"
                              z3="0.56554272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.02761526"
                              y3="-2.1054784"
                              z3="0.66444228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.96181469"
                              y3="2.18142285"
                              z3="0.36606894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.44881869"
                              y3="-2.56651909"
                              z3="-0.08353158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.36295925"
                              y3="2.46898618"
                              z3="-0.37781724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.16340166"
                              y3="2.60458665"
                              z3="-1.45236719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.4509518"
                              y3="-2.54732116"
                              z3="-0.18180724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.03278888"
                              y3="-2.62098886"
                              z3="-1.19725803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.35993626"
                              y3="2.4926486"
                              z3="-0.29426471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.39423592"
                              y3="2.47948538"
                              z3="0.23384618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.94225858"
                              y3="3.35811014"
                              z3="0.05161059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13224942"
                              y3="2.64022898"
                              z3="-1.3624184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.93240973"
                              y3="3.34083324"
                              z3="-0.02693671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.38421824"
                              y3="2.45729739"
                              z3="0.12389588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.61959991"
                              y3="-2.62134173"
                              z3="0.64151262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="1.99832101"
                              y3="-2.66802184"
                              z3="-1.08268886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.13471988"
                              y3="-3.40892744"
                              z3="0.08336517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.12923345"
                              y3="-3.39593561"
                              z3="-0.01812015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.60054434"
                              y3="-2.61999358"
                              z3="0.51583904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.60149701"
                              y3="0.07379739"
                              z3="1.0197037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67127256"
                              y3="-0.01439439"
                              z3="2.11628682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.09319877"
                              y3="1.014458"
                              z3="0.73314465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17632387"
                              y3="-0.7601451"
                              z3="0.59042274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.60006349"
                              y3="0.09074842"
                              z3="1.01915333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.07572805"
                              y3="1.04808869"
                              z3="0.75986749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67033861"
                              y3="-0.02945392"
                              z3="2.1133615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18999772"
                              y3="-0.72127472"
                              z3="0.56596832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00160557"
                              y3="-0.43609864"
                              z3="1.72036484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05914018"
                              y3="-0.50011339"
                              z3="2.33731377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06191427"
                              y3="-0.5388873"
                              z3="2.33162364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0013,-.2331,.2654;-.6714,.3185,-1.8909;.6741,.2994,-1.897;-1.3707,.5149,-2.7016;1.3719,.4756,-2.7134;1.1123,-.1088,-.6354;-1.1105,-.0755,-.6261;-2.461,-.0314,-.2198;-3.1544,-1.2343,.0115;-3.1093,1.2066,-.0606;-4.4924,-1.1772,.4073;-4.4554,1.2201,.3222;-5.1634,.0407,.5678;-5.0324,-2.113,.5835;-4.9612,2.1834,.4433;2.4618,-.0529,-.2278;3.153,-1.2473,.0529;3.1108,1.1891,-.1085;4.4898,-1.1764,.4498;4.4565,1.2148,.2762;5.1629,.0452,.5655;5.0276,-2.1055,.6644;4.9618,2.1814,.3661;2.4488,-2.5665,-.0835;2.363,2.469,-.3778;2.1634,2.6046,-1.4524;-2.451,-2.5473,-.1818;-2.0328,-2.621,-1.1973;-2.3599,2.4926,-.2943;-1.3942,2.4795,.2338;-2.9423,3.3581,.0516;-2.1322,2.6402,-1.3624;2.9324,3.3408,-.0269;1.3842,2.4573,.1239;1.6196,-2.6213,.6415;1.9983,-2.668,-1.0827;3.1347,-3.4089,.0834;-3.1292,-3.3959,-.0181;-1.6005,-2.62,.5158;-6.6015,.0738,1.0197;-6.6713,-.0144,2.1163;-7.0932,1.0145,.7331;-7.1763,-.7601,.5904;6.6001,.0907,1.0192;7.0757,1.0481,.7599;6.6703,-.0295,2.1134;7.19,-.7213,.566;.0016,-.4361,1.7204;-1.0591,-.5001,2.3373;1.0619,-.5389,2.3316;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361310138454</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.002716093642 0.000430751613 0.022093410249 0.007355050644</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="0.00030278"
                              y3="-0.2299619"
                              z3="0.26069884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67125381"
                              y3="0.32797501"
                              z3="-1.89687352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67418437"
                              y3="0.30812895"
                              z3="-1.90225686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37016105"
                              y3="0.51410159"
                              z3="-2.70617102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
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                              x3="1.37246621"
                              y3="0.47569698"
                              z3="-2.71710746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11153041"
                              y3="-0.10264301"
                              z3="-0.64052181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11116041"
                              y3="-0.06943177"
                              z3="-0.63189753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46093885"
                              y3="-0.02823994"
                              z3="-0.22443369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-3.14952561"
                              y3="-1.23270118"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.1120428"
                              y3="1.20775694"
                              z3="-0.0643438">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48672902"
                              y3="-1.17934913"
                              z3="0.40961391">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4575378"
                              y3="1.2176115"
                              z3="0.32049877">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16140241"
                              y3="0.03656627"
                              z3="0.56871061">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.02297112"
                              y3="-2.1165279"
                              z3="0.58993446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.96560842"
                              y3="2.17934911"
                              z3="0.44276996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46010408"
                              y3="-0.05125862"
                              z3="-0.22997861">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14791805"
                              y3="-1.24721457"
                              z3="0.05007713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11120493"
                              y3="1.18940243"
                              z3="-0.10711572">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48369119"
                              y3="-1.17984961"
                              z3="0.45066978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.45573932"
                              y3="1.21179987"
                              z3="0.2807096">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.15887136"
                              y3="0.04018558"
                              z3="0.56990235">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.01906449"
                              y3="-2.11013203"
                              z3="0.66520312">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.96310452"
                              y3="2.17738183"
                              z3="0.37258492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.44064406"
                              y3="-2.56435049"
                              z3="-0.09002498">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.36772484"
                              y3="2.47173301"
                              z3="-0.38183795">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.18134001"
                              y3="2.61082465"
                              z3="-1.46108971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.43912023"
                              y3="-2.54267401"
                              z3="-0.17613835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.02242653"
                              y3="-2.62132723"
                              z3="-1.19341351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.36407312"
                              y3="2.49478524"
                              z3="-0.29437495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.39326674"
                              y3="2.47260271"
                              z3="0.2252799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.94172273"
                              y3="3.35950981"
                              z3="0.06769473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1475192"
                              y3="2.652944"
                              z3="-1.36469817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.93693955"
                              y3="3.34028956"
                              z3="-0.02229138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.38201962"
                              y3="2.4647793"
                              z3="0.10871155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.60101326"
                              y3="-2.61010011"
                              z3="0.62378576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.00424538"
                              y3="-2.67187268"
                              z3="-1.09522088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.12028718"
                              y3="-3.40772577"
                              z3="0.09259943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.11213699"
                              y3="-3.39439166"
                              z3="-0.00343069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.58535688"
                              y3="-2.60321512"
                              z3="0.52054201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59824733"
                              y3="0.06646863"
                              z3="1.02412827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.66554509"
                              y3="-0.00787417"
                              z3="2.12142416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.09637833"
                              y3="0.99958548"
                              z3="0.72747502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.16822457"
                              y3="-0.77556828"
                              z3="0.6071837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59514618"
                              y3="0.08340749"
                              z3="1.02606177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.07699562"
                              y3="1.03167407"
                              z3="0.75267826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66421704"
                              y3="-0.0184417"
                              z3="2.1206455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17982417"
                              y3="-0.73781985"
                              z3="0.58806173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00068828"
                              y3="-0.43751136"
                              z3="1.71715858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06206147"
                              y3="-0.49958752"
                              z3="2.33289645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05964974"
                              y3="-0.54070703"
                              z3="2.32928177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0003,-.23,.2607;-.6713,.328,-1.8969;.6742,.3081,-1.9023;-1.3702,.5141,-2.7062;1.3725,.4757,-2.7171;1.1115,-.1026,-.6405;-1.1112,-.0694,-.6319;-2.4609,-.0282,-.2244;-3.1495,-1.2327,.0113;-3.112,1.2078,-.0643;-4.4867,-1.1793,.4096;-4.4575,1.2176,.3205;-5.1614,.0366,.5687;-5.023,-2.1165,.5899;-4.9656,2.1793,.4428;2.4601,-.0513,-.23;3.1479,-1.2472,.0501;3.1112,1.1894,-.1071;4.4837,-1.1798,.4507;4.4557,1.2118,.2807;5.1589,.0402,.5699;5.0191,-2.1101,.6652;4.9631,2.1774,.3726;2.4406,-2.5644,-.09;2.3677,2.4717,-.3818;2.1813,2.6108,-1.4611;-2.4391,-2.5427,-.1761;-2.0224,-2.6213,-1.1934;-2.3641,2.4948,-.2944;-1.3933,2.4726,.2253;-2.9417,3.3595,.0677;-2.1475,2.6529,-1.3647;2.9369,3.3403,-.0223;1.382,2.4648,.1087;1.601,-2.6101,.6238;2.0042,-2.6719,-1.0952;3.1203,-3.4077,.0926;-3.1121,-3.3944,-.0034;-1.5854,-2.6032,.5205;-6.5982,.0665,1.0241;-6.6655,-.0079,2.1214;-7.0964,.9996,.7275;-7.1682,-.7756,.6072;6.5951,.0834,1.0261;7.077,1.0317,.7527;6.6642,-.0184,2.1206;7.1798,-.7378,.5881;-.0007,-.4375,1.7172;-1.0621,-.4996,2.3329;1.0596,-.5407,2.3293;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361296893823</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.004261501655 0.000755324242 0.009163023163 0.002451744137</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00138594"
                              y3="-0.22978542"
                              z3="0.26046539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67207748"
                              y3="0.32561906"
                              z3="-1.89599384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67346021"
                              y3="0.30578606"
                              z3="-1.90228783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37161165"
                              y3="0.51640245"
                              z3="-2.70563563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3709785"
                              y3="0.47712703"
                              z3="-2.71826668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11210849"
                              y3="-0.10536129"
                              z3="-0.64073759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11068071"
                              y3="-0.07068428"
                              z3="-0.63091817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46026791"
                              y3="-0.02891892"
                              z3="-0.22274099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.14970415"
                              y3="-1.23316526"
                              z3="0.01258989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.11062781"
                              y3="1.20765932"
                              z3="-0.06290362">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48721635"
                              y3="-1.17883436"
                              z3="0.41010901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.45625263"
                              y3="1.21830099"
                              z3="0.32150625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16112184"
                              y3="0.03758152"
                              z3="0.56912891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.02441982"
                              y3="-2.11567725"
                              z3="0.58939174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.96390729"
                              y3="2.18048837"
                              z3="0.44310736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46107695"
                              y3="-0.05190324"
                              z3="-0.23156239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.14934139"
                              y3="-1.24763968"
                              z3="0.04981237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.11141937"
                              y3="1.18910127"
                              z3="-0.10927703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48505218"
                              y3="-1.17953509"
                              z3="0.45062398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.45583267"
                              y3="1.21230482"
                              z3="0.27911872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.15959102"
                              y3="0.04112385"
                              z3="0.56916996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.02066623"
                              y3="-2.10969163"
                              z3="0.66625873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.96232667"
                              y3="2.17813484"
                              z3="0.37163647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.44176618"
                              y3="-2.56488837"
                              z3="-0.08916347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3655504"
                              y3="2.46996635"
                              z3="-0.37968204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.17217699"
                              y3="2.60847329"
                              z3="-1.45568576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.44100869"
                              y3="-2.54399495"
                              z3="-0.17623444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.027276"
                              y3="-2.62285682"
                              z3="-1.1936639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.36295411"
                              y3="2.49475366"
                              z3="-0.2953628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.39358422"
                              y3="2.47763868"
                              z3="0.22581371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.94255437"
                              y3="3.35865178"
                              z3="0.05996101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14319909"
                              y3="2.64880099"
                              z3="-1.36474414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.93366017"
                              y3="3.34067911"
                              z3="-0.02273838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.38352993"
                              y3="2.45726045"
                              z3="0.11664728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.60166241"
                              y3="-2.60973767"
                              z3="0.62363204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.00648768"
                              y3="-2.67254506"
                              z3="-1.094307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.12050825"
                              y3="-3.40883644"
                              z3="0.09448303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.11411676"
                              y3="-3.3949024"
                              z3="-0.00273519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.58626062"
                              y3="-2.60673181"
                              z3="0.51769575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59836501"
                              y3="0.06842578"
                              z3="1.02348692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.66599131"
                              y3="-0.01239553"
                              z3="2.12063562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.09388149"
                              y3="1.00516327"
                              z3="0.7317861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17084587"
                              y3="-0.77007094"
                              z3="0.60101085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59567044"
                              y3="0.0853771"
                              z3="1.02596417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.07507024"
                              y3="1.03754667"
                              z3="0.75819862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66439328"
                              y3="-0.02328415"
                              z3="2.12066148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18296913"
                              y3="-0.73219665"
                              z3="0.58248026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00152037"
                              y3="-0.43468123"
                              z3="1.71566028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05983978"
                              y3="-0.50014785"
                              z3="2.33135672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06168947"
                              y3="-0.53981708"
                              z3="2.32730002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0014,-.2298,.2605;-.6721,.3256,-1.896;.6735,.3058,-1.9023;-1.3716,.5164,-2.7056;1.371,.4771,-2.7183;1.1121,-.1054,-.6407;-1.1107,-.0707,-.6309;-2.4603,-.0289,-.2227;-3.1497,-1.2332,.0126;-3.1106,1.2077,-.0629;-4.4872,-1.1788,.4101;-4.4563,1.2183,.3215;-5.1611,.0376,.5691;-5.0244,-2.1157,.5894;-4.9639,2.1805,.4431;2.4611,-.0519,-.2316;3.1493,-1.2476,.0498;3.1114,1.1891,-.1093;4.4851,-1.1795,.4506;4.4558,1.2123,.2791;5.1596,.0411,.5692;5.0207,-2.1097,.6663;4.9623,2.1781,.3716;2.4418,-2.5649,-.0892;2.3656,2.47,-.3797;2.1722,2.6085,-1.4557;-2.441,-2.544,-.1762;-2.0273,-2.6229,-1.1937;-2.363,2.4948,-.2954;-1.3936,2.4776,.2258;-2.9426,3.3587,.06;-2.1432,2.6488,-1.3647;2.9337,3.3407,-.0227;1.3835,2.4573,.1166;1.6017,-2.6097,.6236;2.0065,-2.6725,-1.0943;3.1205,-3.4088,.0945;-3.1141,-3.3949,-.0027;-1.5863,-2.6067,.5177;-6.5984,.0684,1.0235;-6.666,-.0124,2.1206;-7.0939,1.0052,.7318;-7.1708,-.7701,.601;6.5957,.0854,1.026;7.0751,1.0375,.7582;6.6644,-.0233,2.1207;7.183,-.7322,.5825;.0015,-.4347,1.7157;-1.0598,-.5001,2.3314;1.0617,-.5398,2.3273;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361325475437</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.001023192029 0.000239885977 0.009614887863 0.003535085840</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.0012469"
                              y3="-0.23391303"
                              z3="0.25894467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67216152"
                              y3="0.32132256"
                              z3="-1.89683451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67329674"
                              y3="0.30499422"
                              z3="-1.90281435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37160455"
                              y3="0.51639614"
                              z3="-2.70674069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37077179"
                              y3="0.48364968"
                              z3="-2.71871515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11182768"
                              y3="-0.10573704"
                              z3="-0.64198889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1107328"
                              y3="-0.07729591"
                              z3="-0.6325394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.46020942"
                              y3="-0.03264459"
                              z3="-0.223687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.15205557"
                              y3="-1.23527424"
                              z3="0.01365588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.10787033"
                              y3="1.20553275"
                              z3="-0.0644098">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.48925642"
                              y3="-1.17759742"
                              z3="0.41193161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.45332604"
                              y3="1.2194264"
                              z3="0.32072618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.16062375"
                              y3="0.04042102"
                              z3="0.56985594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.02820527"
                              y3="-2.11315183"
                              z3="0.59294837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.95880592"
                              y3="2.18290593"
                              z3="0.441734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4605502"
                              y3="-0.05166479"
                              z3="-0.23191802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.15012288"
                              y3="-1.24705187"
                              z3="0.04792748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.10932787"
                              y3="1.19001048"
                              z3="-0.10725502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48554573"
                              y3="-1.1776702"
                              z3="0.4498023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.45348398"
                              y3="1.21442623"
                              z3="0.28219109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.15852217"
                              y3="0.04370641"
                              z3="0.57087251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.022187"
                              y3="-2.10746948"
                              z3="0.66413422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.95883079"
                              y3="2.18084544"
                              z3="0.37639435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.44520012"
                              y3="-2.56546877"
                              z3="-0.09442107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.36257655"
                              y3="2.47042367"
                              z3="-0.37769025">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.17481762"
                              y3="2.61153428"
                              z3="-1.45446455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.44624691"
                              y3="-2.54802078"
                              z3="-0.1729384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.0329891"
                              y3="-2.62955372"
                              z3="-1.1902128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.3575331"
                              y3="2.49093209"
                              z3="-0.29800987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3865722"
                              y3="2.47068644"
                              z3="0.219282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.93293949"
                              y3="3.35604778"
                              z3="0.06032378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14111554"
                              y3="2.6453719"
                              z3="-1.36737849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.92749513"
                              y3="3.34096733"
                              z3="-0.01578511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.37794423"
                              y3="2.45528401"
                              z3="0.11322171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.60404832"
                              y3="-2.61441008"
                              z3="0.61752697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.01152308"
                              y3="-2.67152727"
                              z3="-1.10070621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.12617574"
                              y3="-3.40857548"
                              z3="0.08843861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.12102984"
                              y3="-3.39747577"
                              z3="0.00268896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.59133244"
                              y3="-2.61107733"
                              z3="0.52102233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59763773"
                              y3="0.07463688"
                              z3="1.02489788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.66468347"
                              y3="-0.00889136"
                              z3="2.1222172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.09034012"
                              y3="1.01407844"
                              z3="0.73560021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17324986"
                              y3="-0.76135102"
                              z3="0.60038743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59437661"
                              y3="0.08959862"
                              z3="1.02842983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.07338769"
                              y3="1.04139137"
                              z3="0.75780515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66252119"
                              y3="-0.01561697"
                              z3="2.12374499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18251552"
                              y3="-0.72912147"
                              z3="0.58756477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00173155"
                              y3="-0.44033957"
                              z3="1.71413813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05926736"
                              y3="-0.50799273"
                              z3="2.32966983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06189121"
                              y3="-0.54161399"
                              z3="2.32548301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0012,-.2339,.2589;-.6722,.3213,-1.8968;.6733,.305,-1.9028;-1.3716,.5164,-2.7067;1.3708,.4836,-2.7187;1.1118,-.1057,-.642;-1.1107,-.0773,-.6325;-2.4602,-.0326,-.2237;-3.1521,-1.2353,.0137;-3.1079,1.2055,-.0644;-4.4893,-1.1776,.4119;-4.4533,1.2194,.3207;-5.1606,.0404,.5699;-5.0282,-2.1132,.5929;-4.9588,2.1829,.4417;2.4606,-.0517,-.2319;3.1501,-1.2471,.0479;3.1093,1.19,-.1073;4.4855,-1.1777,.4498;4.4535,1.2144,.2822;5.1585,.0437,.5709;5.0222,-2.1075,.6641;4.9588,2.1808,.3764;2.4452,-2.5655,-.0944;2.3626,2.4704,-.3777;2.1748,2.6115,-1.4545;-2.4462,-2.548,-.1729;-2.033,-2.6296,-1.1902;-2.3575,2.4909,-.298;-1.3866,2.4707,.2193;-2.9329,3.356,.0603;-2.1411,2.6454,-1.3674;2.9275,3.341,-.0158;1.3779,2.4553,.1132;1.604,-2.6144,.6175;2.0115,-2.6715,-1.1007;3.1262,-3.4086,.0884;-3.121,-3.3975,.0027;-1.5913,-2.6111,.521;-6.5976,.0746,1.0249;-6.6647,-.0089,2.1222;-7.0903,1.0141,.7356;-7.1732,-.7614,.6004;6.5944,.0896,1.0284;7.0734,1.0414,.7578;6.6625,-.0156,2.1237;7.1825,-.7291,.5876;.0017,-.4403,1.7141;-1.0593,-.508,2.3297;1.0619,-.5416,2.3255;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361332829085</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.001968642070 0.000258843907 0.013912480237 0.005095624211</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00105418"
                              y3="-0.24111362"
                              z3="0.25509207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67196568"
                              y3="0.32007589"
                              z3="-1.89961458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67353377"
                              y3="0.30421463"
                              z3="-1.90430323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37115682"
                              y3="0.51581253"
                              z3="-2.70929696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37119314"
                              y3="0.48389723"
                              z3="-2.7187407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11203135"
                              y3="-0.11148186"
                              z3="-0.64435043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11065816"
                              y3="-0.0831253"
                              z3="-0.63693562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45956656"
                              y3="-0.03516254"
                              z3="-0.22652637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.15374684"
                              y3="-1.23600833"
                              z3="0.0141277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.10386609"
                              y3="1.2047172"
                              z3="-0.0669732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49011466"
                              y3="-1.17455835"
                              z3="0.41469383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.44865296"
                              y3="1.22216938"
                              z3="0.32049073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.15843339"
                              y3="0.04518342"
                              z3="0.57198601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.03096104"
                              y3="-2.10859425"
                              z3="0.59806271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.95148039"
                              y3="2.18701533"
                              z3="0.44157541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.46030719"
                              y3="-0.05356137"
                              z3="-0.23304503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.15270262"
                              y3="-1.24759086"
                              z3="0.04626434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.10543666"
                              y3="1.18979616"
                              z3="-0.10538053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48778088"
                              y3="-1.17521261"
                              z3="0.44915636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.44937472"
                              y3="1.21726295"
                              z3="0.28510988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.15754709"
                              y3="0.04792424"
                              z3="0.57214554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.02661593"
                              y3="-2.1039685"
                              z3="0.6629348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.951905"
                              y3="2.18499528"
                              z3="0.38187403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.45032432"
                              y3="-2.56739325"
                              z3="-0.09770646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3546323"
                              y3="2.46833412"
                              z3="-0.37216063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.17146815"
                              y3="2.61435177"
                              z3="-1.44853149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.45189442"
                              y3="-2.55106501"
                              z3="-0.17151907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.04221824"
                              y3="-2.63617927"
                              z3="-1.18984068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.35145353"
                              y3="2.48854844"
                              z3="-0.30311783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.37681556"
                              y3="2.46521646"
                              z3="0.20637338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.92183184"
                              y3="3.35400873"
                              z3="0.06120978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14284344"
                              y3="2.64506275"
                              z3="-1.3735485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.91358265"
                              y3="3.33992909"
                              z3="-0.0027733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.36815341"
                              y3="2.44480415"
                              z3="0.11421198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.60454897"
                              y3="-2.61570035"
                              z3="0.60894269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.02363631"
                              y3="-2.6759888"
                              z3="-1.10679732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.13097541"
                              y3="-3.40957234"
                              z3="0.0915153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.12830572"
                              y3="-3.39853575"
                              z3="0.00845997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.59496648"
                              y3="-2.61496363"
                              z3="0.51976873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59478637"
                              y3="0.083141"
                              z3="1.02890709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.66049829"
                              y3="-0.00312929"
                              z3="2.12630533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.08470766"
                              y3="1.02522021"
                              z3="0.74246563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17394348"
                              y3="-0.75008893"
                              z3="0.60282104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59313809"
                              y3="0.0972142"
                              z3="1.03049494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.07168462"
                              y3="1.04784276"
                              z3="0.7553597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.6606408"
                              y3="-0.00222635"
                              z3="2.12624305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18204392"
                              y3="-0.72318526"
                              z3="0.59432085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00129481"
                              y3="-0.45034365"
                              z3="1.70972967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05995579"
                              y3="-0.52051936"
                              z3="2.32420785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0613467"
                              y3="-0.55338572"
                              z3="2.32136331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0011,-.2411,.2551;-.672,.3201,-1.8996;.6735,.3042,-1.9043;-1.3712,.5158,-2.7093;1.3712,.4839,-2.7187;1.112,-.1115,-.6444;-1.1107,-.0831,-.6369;-2.4596,-.0352,-.2265;-3.1537,-1.236,.0141;-3.1039,1.2047,-.067;-4.4901,-1.1746,.4147;-4.4487,1.2222,.3205;-5.1584,.0452,.572;-5.031,-2.1086,.5981;-4.9515,2.187,.4416;2.4603,-.0536,-.233;3.1527,-1.2476,.0463;3.1054,1.1898,-.1054;4.4878,-1.1752,.4492;4.4494,1.2173,.2851;5.1575,.0479,.5721;5.0266,-2.104,.6629;4.9519,2.185,.3819;2.4503,-2.5674,-.0977;2.3546,2.4683,-.3722;2.1715,2.6144,-1.4485;-2.4519,-2.5511,-.1715;-2.0422,-2.6362,-1.1898;-2.3515,2.4885,-.3031;-1.3768,2.4652,.2064;-2.9218,3.354,.0612;-2.1428,2.6451,-1.3735;2.9136,3.3399,-.0028;1.3682,2.4448,.1142;1.6045,-2.6157,.6089;2.0236,-2.676,-1.1068;3.131,-3.4096,.0915;-3.1283,-3.3985,.0085;-1.595,-2.615,.5198;-6.5948,.0831,1.0289;-6.6605,-.0031,2.1263;-7.0847,1.0252,.7425;-7.1739,-.7501,.6028;6.5931,.0972,1.0305;7.0717,1.0478,.7554;6.6606,-.0022,2.1262;7.182,-.7232,.5943;.0013,-.4503,1.7097;-1.06,-.5205,2.3242;1.0613,-.5534,2.3214;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361342142786</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000989917894 0.000176796661 0.023042914537 0.007357950574</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00134342"
                              y3="-0.24930609"
                              z3="0.25012389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67275292"
                              y3="0.31524668"
                              z3="-1.90309373">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67276055"
                              y3="0.30357317"
                              z3="-1.90740718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37223907"
                              y3="0.50995668"
                              z3="-2.71211895">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37019337"
                              y3="0.48645753"
                              z3="-2.7208553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1122128"
                              y3="-0.11450819"
                              z3="-0.64854877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11089818"
                              y3="-0.09330589"
                              z3="-0.64172008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45886068"
                              y3="-0.04001959"
                              z3="-0.22871856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.155958"
                              y3="-1.23808187"
                              z3="0.01712328">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.09906857"
                              y3="1.20219224"
                              z3="-0.07031701">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49127417"
                              y3="-1.171633"
                              z3="0.42035128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.44289829"
                              y3="1.22455003"
                              z3="0.32000561">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.15572965"
                              y3="0.05039747"
                              z3="0.57571101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.03436464"
                              y3="-2.10355864"
                              z3="0.60760466">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.94240197"
                              y3="2.19117078"
                              z3="0.44024898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4597752"
                              y3="-0.05373176"
                              z3="-0.23545229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.15487684"
                              y3="-1.24681676"
                              z3="0.04053403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.10096591"
                              y3="1.19103988"
                              z3="-0.10156623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.48862749"
                              y3="-1.17233343"
                              z3="0.44712273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.44364539"
                              y3="1.22068084"
                              z3="0.2926498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.15431884"
                              y3="0.05219052"
                              z3="0.57710964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.02965049"
                              y3="-2.10035597"
                              z3="0.65831526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.94321977"
                              y3="2.18938449"
                              z3="0.39442858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.45691043"
                              y3="-2.56789244"
                              z3="-0.11234492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.34830341"
                              y3="2.46866973"
                              z3="-0.36771828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.17398156"
                              y3="2.61982778"
                              z3="-1.44481257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.45828604"
                              y3="-2.55568425"
                              z3="-0.16558411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.05308364"
                              y3="-2.64656749"
                              z3="-1.1854395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.34379446"
                              y3="2.48350144"
                              z3="-0.31056832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.36259066"
                              y3="2.45317609"
                              z3="0.18595176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.90556976"
                              y3="3.34991847"
                              z3="0.06500014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14882125"
                              y3="2.64399713"
                              z3="-1.38312661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.901519"
                              y3="3.33968321"
                              z3="0.01059338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.35794587"
                              y3="2.44010205"
                              z3="0.10971538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.60547003"
                              y3="-2.62068376"
                              z3="0.58699149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.03912851"
                              y3="-2.67508785"
                              z3="-1.12528276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.13815859"
                              y3="-3.40875078"
                              z3="0.07976789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.13628295"
                              y3="-3.40059946"
                              z3="0.02101726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.59860387"
                              y3="-2.61854807"
                              z3="0.52264731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59107274"
                              y3="0.0941314"
                              z3="1.03526323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65525643"
                              y3="0.01991363"
                              z3="2.13317942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.08078567"
                              y3="1.03284637"
                              z3="0.73990996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17125743"
                              y3="-0.74271268"
                              z3="0.61952233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58812555"
                              y3="0.10406492"
                              z3="1.04034566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.06829985"
                              y3="1.05251293"
                              z3="0.76023758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65137483"
                              y3="0.01291621"
                              z3="2.13719489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17799069"
                              y3="-0.71992636"
                              z3="0.61235311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00198355"
                              y3="-0.46075405"
                              z3="1.70411204">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05896972"
                              y3="-0.53692565"
                              z3="2.31870884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06216838"
                              y3="-0.56023426"
                              z3="2.31588654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0013,-.2493,.2501;-.6728,.3152,-1.9031;.6728,.3036,-1.9074;-1.3722,.51,-2.7121;1.3702,.4865,-2.7209;1.1122,-.1145,-.6485;-1.1109,-.0933,-.6417;-2.4589,-.04,-.2287;-3.156,-1.2381,.0171;-3.0991,1.2022,-.0703;-4.4913,-1.1716,.4204;-4.4429,1.2246,.32;-5.1557,.0504,.5757;-5.0344,-2.1036,.6076;-4.9424,2.1912,.4402;2.4598,-.0537,-.2355;3.1549,-1.2468,.0405;3.101,1.191,-.1016;4.4886,-1.1723,.4471;4.4436,1.2207,.2926;5.1543,.0522,.5771;5.0297,-2.1004,.6583;4.9432,2.1894,.3944;2.4569,-2.5679,-.1123;2.3483,2.4687,-.3677;2.174,2.6198,-1.4448;-2.4583,-2.5557,-.1656;-2.0531,-2.6466,-1.1854;-2.3438,2.4835,-.3106;-1.3626,2.4532,.186;-2.9056,3.3499,.065;-2.1488,2.644,-1.3831;2.9015,3.3397,.0106;1.3579,2.4401,.1097;1.6055,-2.6207,.587;2.0391,-2.6751,-1.1253;3.1382,-3.4088,.0798;-3.1363,-3.4006,.021;-1.5986,-2.6185,.5226;-6.5911,.0941,1.0353;-6.6553,.0199,2.1332;-7.0808,1.0328,.7399;-7.1713,-.7427,.6195;6.5881,.1041,1.0403;7.0683,1.0525,.7602;6.6514,.0129,2.1372;7.178,-.7199,.6124;.002,-.4608,1.7041;-1.059,-.5369,2.3187;1.0622,-.5602,2.3159;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361351765994</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.001030922151 0.000149103364 0.036477036342 0.010605342237</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00016403"
                              y3="-0.2673869"
                              z3="0.2446708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67143302"
                              y3="0.30838478"
                              z3="-1.90723329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67405321"
                              y3="0.30186937"
                              z3="-1.90897889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36976985"
                              y3="0.50441125"
                              z3="-2.71667739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37256365"
                              y3="0.49251041"
                              z3="-2.72034339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249862"
                              y3="-0.12070052"
                              z3="-0.65163457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11143986"
                              y3="-0.10964071"
                              z3="-0.64888008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45853976"
                              y3="-0.04709126"
                              z3="-0.23413729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.16163816"
                              y3="-1.24052693"
                              z3="0.01810417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.09140349"
                              y3="1.19917587"
                              z3="-0.07747403">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49509726"
                              y3="-1.165476"
                              z3="0.42586963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4339192"
                              y3="1.23005964"
                              z3="0.31731114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.15230956"
                              y3="0.06078818"
                              z3="0.57969276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.04261416"
                              y3="-2.0938448"
                              z3="0.61850708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.92750955"
                              y3="2.19984706"
                              z3="0.43650744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45896188"
                              y3="-0.05526956"
                              z3="-0.23559252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.15998125"
                              y3="-1.24557546"
                              z3="0.03734148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.09343503"
                              y3="1.19227071"
                              z3="-0.09629074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49287222"
                              y3="-1.16562548"
                              z3="0.44563719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.43563569"
                              y3="1.22750761"
                              z3="0.29909981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.15215324"
                              y3="0.06174035"
                              z3="0.58014452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.03850813"
                              y3="-2.09151439"
                              z3="0.65459317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.93004179"
                              y3="2.19839676"
                              z3="0.4044849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.46879432"
                              y3="-2.56967773"
                              z3="-0.12032778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.33428943"
                              y3="2.46690033"
                              z3="-0.35957597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.16980714"
                              y3="2.62489359"
                              z3="-1.43775203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.47152465"
                              y3="-2.56245775"
                              z3="-0.16228594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.06674063"
                              y3="-2.65737193"
                              z3="-1.18172646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.33082184"
                              y3="2.4763543"
                              z3="-0.32325121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.34310822"
                              y3="2.43839671"
                              z3="0.16070583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.88279453"
                              y3="3.34536375"
                              z3="0.06272694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14940142"
                              y3="2.6393811"
                              z3="-1.39828071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.87823817"
                              y3="3.33894233"
                              z3="0.03122189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.33897661"
                              y3="2.42841185"
                              z3="0.10805101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.61245621"
                              y3="-2.62458266"
                              z3="0.57245258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.05953499"
                              y3="-2.67986525"
                              z3="-1.1363569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.15161473"
                              y3="-3.40732078"
                              z3="0.07765233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1541597"
                              y3="-3.4027311"
                              z3="0.02565353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.61228684"
                              y3="-2.62885378"
                              z3="0.52577209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5854087"
                              y3="0.11364883"
                              z3="1.04531118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.64526656"
                              y3="0.02982271"
                              z3="2.14299851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.06809539"
                              y3="1.05993825"
                              z3="0.76056325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17508609"
                              y3="-0.71451268"
                              z3="0.62418605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58514343"
                              y3="0.11911474"
                              z3="1.04534168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.06369147"
                              y3="1.06780857"
                              z3="0.76294093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.64644787"
                              y3="0.03199532"
                              z3="2.14253737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17777742"
                              y3="-0.70513697"
                              z3="0.6214754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00114332"
                              y3="-0.488575"
                              z3="1.69782155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06257439"
                              y3="-0.57340268"
                              z3="2.31114133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05857522"
                              y3="-0.58671069"
                              z3="2.31133344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0002,-.2674,.2447;-.6714,.3084,-1.9072;.6741,.3019,-1.909;-1.3698,.5044,-2.7167;1.3726,.4925,-2.7203;1.1125,-.1207,-.6516;-1.1114,-.1096,-.6489;-2.4585,-.0471,-.2341;-3.1616,-1.2405,.0181;-3.0914,1.1992,-.0775;-4.4951,-1.1655,.4259;-4.4339,1.2301,.3173;-5.1523,.0608,.5797;-5.0426,-2.0938,.6185;-4.9275,2.1998,.4365;2.459,-.0553,-.2356;3.16,-1.2456,.0373;3.0934,1.1923,-.0963;4.4929,-1.1656,.4456;4.4356,1.2275,.2991;5.1522,.0617,.5801;5.0385,-2.0915,.6546;4.93,2.1984,.4045;2.4688,-2.5697,-.1203;2.3343,2.4669,-.3596;2.1698,2.6249,-1.4378;-2.4715,-2.5625,-.1623;-2.0667,-2.6574,-1.1817;-2.3308,2.4764,-.3233;-1.3431,2.4384,.1607;-2.8828,3.3454,.0627;-2.1494,2.6394,-1.3983;2.8782,3.3389,.0312;1.339,2.4284,.1081;1.6125,-2.6246,.5725;2.0595,-2.6799,-1.1364;3.1516,-3.4073,.0777;-3.1542,-3.4027,.0257;-1.6123,-2.6289,.5258;-6.5854,.1136,1.0453;-6.6453,.0298,2.143;-7.0681,1.0599,.7606;-7.1751,-.7145,.6242;6.5851,.1191,1.0453;7.0637,1.0678,.7629;6.6464,.032,2.1425;7.1778,-.7051,.6215;-.0011,-.4886,1.6978;-1.0626,-.5734,2.3111;1.0586,-.5867,2.3113;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361357956243</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.001255385274 0.000246773168 0.021143920936 0.008985118609</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00064742"
                              y3="-0.27729031"
                              z3="0.23919683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67127403"
                              y3="0.29742483"
                              z3="-1.91256133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67408706"
                              y3="0.292488"
                              z3="-1.91235394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36897429"
                              y3="0.49391577"
                              z3="-2.72282605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37308076"
                              y3="0.48421058"
                              z3="-2.72234472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11238085"
                              y3="-0.12938777"
                              z3="-0.65520313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206453"
                              y3="-0.12061224"
                              z3="-0.6555738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45820128"
                              y3="-0.05169566"
                              z3="-0.23836025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.16539396"
                              y3="-1.2416755"
                              z3="0.01817213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.08551339"
                              y3="1.1973976"
                              z3="-0.08161364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.4968642"
                              y3="-1.16041194"
                              z3="0.43102912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.42630948"
                              y3="1.23444485"
                              z3="0.31826321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14834191"
                              y3="0.06874884"
                              z3="0.58575191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.04733203"
                              y3="-2.08614326"
                              z3="0.62758133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.91539481"
                              y3="2.20644331"
                              z3="0.43765881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45782592"
                              y3="-0.05810429"
                              z3="-0.23643607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16432632"
                              y3="-1.24612887"
                              z3="0.03157504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.08585635"
                              y3="1.19211581"
                              z3="-0.09020663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49575163"
                              y3="-1.16155751"
                              z3="0.44372385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.42663876"
                              y3="1.23204926"
                              z3="0.30932396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14815027"
                              y3="0.06849322"
                              z3="0.58693311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.04572961"
                              y3="-2.08569328"
                              z3="0.64873619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.91612159"
                              y3="2.20491928"
                              z3="0.42004657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.48105895"
                              y3="-2.57328621"
                              z3="-0.13658013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.32348177"
                              y3="2.46489766"
                              z3="-0.35402848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.16734157"
                              y3="2.62696822"
                              z3="-1.43305102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.48200843"
                              y3="-2.56707019"
                              z3="-0.16270882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.08159855"
                              y3="-2.66575265"
                              z3="-1.18375411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.32149165"
                              y3="2.4715182"
                              z3="-0.33266719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.33130997"
                              y3="2.42968477"
                              z3="0.1437317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.86673373"
                              y3="3.3422429"
                              z3="0.05719888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14716984"
                              y3="2.63450634"
                              z3="-1.40818297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.86126917"
                              y3="3.33658743"
                              z3="0.04414301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3247894"
                              y3="2.42212622"
                              z3="0.10495697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62249235"
                              y3="-2.63861566"
                              z3="0.55293786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.07617298"
                              y3="-2.67980097"
                              z3="-1.15488722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.16863799"
                              y3="-3.4079154"
                              z3="0.05844599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.16827959"
                              y3="-3.40363332"
                              z3="0.02902192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62053569"
                              y3="-2.63677522"
                              z3="0.52259689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57897898"
                              y3="0.12848621"
                              z3="1.05783654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63440365"
                              y3="0.04495185"
                              z3="2.1558011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.05834174"
                              y3="1.07708246"
                              z3="0.77541417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17441165"
                              y3="-0.69669625"
                              z3="0.63928241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57920432"
                              y3="0.13131531"
                              z3="1.05745962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.05759889"
                              y3="1.07850554"
                              z3="0.76967754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.63596537"
                              y3="0.05312704"
                              z3="2.15568808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17485626"
                              y3="-0.69558288"
                              z3="0.64261932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00247974"
                              y3="-0.49947505"
                              z3="1.6920707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.063638"
                              y3="-0.58332814"
                              z3="2.30463661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05700398"
                              y3="-0.59393555"
                              z3="2.30687991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0006,-.2773,.2392;-.6713,.2974,-1.9126;.6741,.2925,-1.9124;-1.369,.4939,-2.7228;1.3731,.4842,-2.7223;1.1124,-.1294,-.6552;-1.1121,-.1206,-.6556;-2.4582,-.0517,-.2384;-3.1654,-1.2417,.0182;-3.0855,1.1974,-.0816;-4.4969,-1.1604,.431;-4.4263,1.2344,.3183;-5.1483,.0687,.5858;-5.0473,-2.0861,.6276;-4.9154,2.2064,.4377;2.4578,-.0581,-.2364;3.1643,-1.2461,.0316;3.0859,1.1921,-.0902;4.4958,-1.1616,.4437;4.4266,1.232,.3093;5.1482,.0685,.5869;5.0457,-2.0857,.6487;4.9161,2.2049,.42;2.4811,-2.5733,-.1366;2.3235,2.4649,-.354;2.1673,2.627,-1.4331;-2.482,-2.5671,-.1627;-2.0816,-2.6658,-1.1838;-2.3215,2.4715,-.3327;-1.3313,2.4297,.1437;-2.8667,3.3422,.0572;-2.1472,2.6345,-1.4082;2.8613,3.3366,.0441;1.3248,2.4221,.105;1.6225,-2.6386,.5529;2.0762,-2.6798,-1.1549;3.1686,-3.4079,.0584;-3.1683,-3.4036,.029;-1.6205,-2.6368,.5226;-6.579,.1285,1.0578;-6.6344,.045,2.1558;-7.0583,1.0771,.7754;-7.1744,-.6967,.6393;6.5792,.1313,1.0575;7.0576,1.0785,.7697;6.636,.0531,2.1557;7.1749,-.6956,.6426;-.0025,-.4995,1.6921;-1.0636,-.5833,2.3046;1.057,-.5939,2.3069;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361365034724</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000985344167 0.000161025055 0.021089624661 0.008714882370</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00079081"
                              y3="-0.28939318"
                              z3="0.23749588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67310638"
                              y3="0.28942254"
                              z3="-1.91222067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67214517"
                              y3="0.28776494"
                              z3="-1.91345909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37188108"
                              y3="0.48581496"
                              z3="-2.72153716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.36991037"
                              y3="0.48232512"
                              z3="-2.7239159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11267232"
                              y3="-0.13682964"
                              z3="-0.65764726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11215706"
                              y3="-0.13383573"
                              z3="-0.65571577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45729137"
                              y3="-0.05749403"
                              z3="-0.23618586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1700443"
                              y3="-1.24354405"
                              z3="0.02349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07892447"
                              y3="1.19503031"
                              z3="-0.08227007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50140898"
                              y3="-1.15482662"
                              z3="0.43549635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41985427"
                              y3="1.23940232"
                              z3="0.31684111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14757411"
                              y3="0.07780595"
                              z3="0.58640878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05630816"
                              y3="-2.07747857"
                              z3="0.63385969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.90455095"
                              y3="2.21411567"
                              z3="0.43336836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45782684"
                              y3="-0.0603607"
                              z3="-0.23851756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16980622"
                              y3="-1.24611862"
                              z3="0.02482654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07956827"
                              y3="1.19230531"
                              z3="-0.08627466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50042338"
                              y3="-1.15675416"
                              z3="0.43901257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41970468"
                              y3="1.23717012"
                              z3="0.31509395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14654822"
                              y3="0.07598354"
                              z3="0.58868644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0547534"
                              y3="-2.07911041"
                              z3="0.64040333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.9043413"
                              y3="2.21198691"
                              z3="0.43052021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49383432"
                              y3="-2.57617979"
                              z3="-0.15129808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.31129463"
                              y3="2.46226237"
                              z3="-0.3451838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1559395"
                              y3="2.62840823"
                              z3="-1.42275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49341269"
                              y3="-2.57301241"
                              z3="-0.15424608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.09368552"
                              y3="-2.67574771"
                              z3="-1.17500589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30933156"
                              y3="2.4652117"
                              z3="-0.33662166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31571294"
                              y3="2.41706283"
                              z3="0.13235301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84676983"
                              y3="3.33886317"
                              z3="0.05791891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.14165766"
                              y3="2.6281644"
                              z3="-1.41291546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84318342"
                              y3="3.33535213"
                              z3="0.05748386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31281218"
                              y3="2.41130329"
                              z3="0.1119992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63373209"
                              y3="-2.65023335"
                              z3="0.53524471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.0927695"
                              y3="-2.67969434"
                              z3="-1.17122275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18545954"
                              y3="-3.40822577"
                              z3="0.04146296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1841425"
                              y3="-3.40560858"
                              z3="0.03924986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63238521"
                              y3="-2.64624988"
                              z3="0.53121319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57885458"
                              y3="0.14550763"
                              z3="1.05591437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63721965"
                              y3="0.06604147"
                              z3="2.1538466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.05298087"
                              y3="1.09480801"
                              z3="0.76880936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17746663"
                              y3="-0.67813126"
                              z3="0.6395881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5765678"
                              y3="0.14435126"
                              z3="1.06183618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.05309185"
                              y3="1.09139879"
                              z3="0.77065758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.63132229"
                              y3="0.07147456"
                              z3="2.16054863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17517961"
                              y3="-0.68287713"
                              z3="0.65211516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00159687"
                              y3="-0.51514699"
                              z3="1.68967612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05844864"
                              y3="-0.6031353"
                              z3="2.30383368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06202439"
                              y3="-0.60526594"
                              z3="2.30278483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0008,-.2894,.2375;-.6731,.2894,-1.9122;.6721,.2878,-1.9135;-1.3719,.4858,-2.7215;1.3699,.4823,-2.7239;1.1127,-.1368,-.6576;-1.1122,-.1338,-.6557;-2.4573,-.0575,-.2362;-3.17,-1.2435,.0235;-3.0789,1.195,-.0823;-4.5014,-1.1548,.4355;-4.4199,1.2394,.3168;-5.1476,.0778,.5864;-5.0563,-2.0775,.6339;-4.9046,2.2141,.4334;2.4578,-.0604,-.2385;3.1698,-1.2461,.0248;3.0796,1.1923,-.0863;4.5004,-1.1568,.439;4.4197,1.2372,.3151;5.1465,.076,.5887;5.0548,-2.0791,.6404;4.9043,2.212,.4305;2.4938,-2.5762,-.1513;2.3113,2.4623,-.3452;2.1559,2.6284,-1.4227;-2.4934,-2.573,-.1542;-2.0937,-2.6757,-1.175;-2.3093,2.4652,-.3366;-1.3157,2.4171,.1324;-2.8468,3.3389,.0579;-2.1417,2.6282,-1.4129;2.8432,3.3354,.0575;1.3128,2.4113,.112;1.6337,-2.6502,.5352;2.0928,-2.6797,-1.1712;3.1855,-3.4082,.0415;-3.1841,-3.4056,.0392;-1.6324,-2.6462,.5312;-6.5789,.1455,1.0559;-6.6372,.066,2.1538;-7.053,1.0948,.7688;-7.1775,-.6781,.6396;6.5766,.1444,1.0618;7.0531,1.0914,.7707;6.6313,.0715,2.1605;7.1752,-.6829,.6521;.0016,-.5151,1.6897;-1.0584,-.6031,2.3038;1.062,-.6053,2.3028;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361367290299</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000616021688 0.000133573776 0.012403629245 0.002866225469</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00013245"
                              y3="-0.28769324"
                              z3="0.23634502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67168526"
                              y3="0.28779724"
                              z3="-1.9148072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67360258"
                              y3="0.28755107"
                              z3="-1.91439388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36961484"
                              y3="0.48250466"
                              z3="-2.72524168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37233461"
                              y3="0.48199751"
                              z3="-2.72427272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11264437"
                              y3="-0.13444288"
                              z3="-0.65757509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11215743"
                              y3="-0.13413807"
                              z3="-0.65825799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45721841"
                              y3="-0.05790335"
                              z3="-0.23886808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.16918077"
                              y3="-1.243841"
                              z3="0.02314629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07900053"
                              y3="1.19440155"
                              z3="-0.08571157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49960532"
                              y3="-1.15515504"
                              z3="0.43751787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41902469"
                              y3="1.23871592"
                              z3="0.31592563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14568909"
                              y3="0.07728855"
                              z3="0.58853099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05380995"
                              y3="-2.07769946"
                              z3="0.6380131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.90373412"
                              y3="2.21324599"
                              z3="0.43228372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45748396"
                              y3="-0.05888421"
                              z3="-0.23737732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16874771"
                              y3="-1.24509593"
                              z3="0.02475819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07962144"
                              y3="1.19313265"
                              z3="-0.08359733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49929345"
                              y3="-1.15695361"
                              z3="0.43880803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41969176"
                              y3="1.23694052"
                              z3="0.31772719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14596779"
                              y3="0.07521084"
                              z3="0.58968694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05306469"
                              y3="-2.07971675"
                              z3="0.63924017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.90471976"
                              y3="2.21125496"
                              z3="0.43438644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49149479"
                              y3="-2.57409316"
                              z3="-0.15222557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.31145888"
                              y3="2.46335136"
                              z3="-0.34076705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.15667178"
                              y3="2.6316009"
                              z3="-1.41843039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49301482"
                              y3="-2.5732793"
                              z3="-0.15507273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.09699897"
                              y3="-2.67743071"
                              z3="-1.17706403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.31076238"
                              y3="2.46455476"
                              z3="-0.34394262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31527623"
                              y3="2.41748142"
                              z3="0.12145889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84760026"
                              y3="3.33789233"
                              z3="0.05176768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1471399"
                              y3="2.62693196"
                              z3="-1.42153373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84317162"
                              y3="3.33577641"
                              z3="0.06384385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31278795"
                              y3="2.41107953"
                              z3="0.11609583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62829325"
                              y3="-2.64472575"
                              z3="0.53065264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.09499388"
                              y3="-2.67906231"
                              z3="-1.17402783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18067928"
                              y3="-3.40681031"
                              z3="0.04545033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1828955"
                              y3="-3.40568109"
                              z3="0.04189518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62971112"
                              y3="-2.64560799"
                              z3="0.52735804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57566915"
                              y3="0.14459306"
                              z3="1.06138158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63143255"
                              y3="0.05831289"
                              z3="2.1591513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.04898126"
                              y3="1.09662821"
                              z3="0.78121299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17650938"
                              y3="-0.67566513"
                              z3="0.64101337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57595538"
                              y3="0.1421929"
                              z3="1.06247956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.05265683"
                              y3="1.08961473"
                              z3="0.77320955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.63095072"
                              y3="0.06684297"
                              z3="2.16098946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17399679"
                              y3="-0.68418873"
                              z3="0.65078387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00038831"
                              y3="-0.5116652"
                              z3="1.68851566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06069347"
                              y3="-0.60141162"
                              z3="2.30231492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05977245"
                              y3="-0.60166671"
                              z3="2.30227437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2877,.2363;-.6717,.2878,-1.9148;.6736,.2876,-1.9144;-1.3696,.4825,-2.7252;1.3723,.482,-2.7243;1.1126,-.1344,-.6576;-1.1122,-.1341,-.6583;-2.4572,-.0579,-.2389;-3.1692,-1.2438,.0231;-3.079,1.1944,-.0857;-4.4996,-1.1552,.4375;-4.419,1.2387,.3159;-5.1457,.0773,.5885;-5.0538,-2.0777,.638;-4.9037,2.2132,.4323;2.4575,-.0589,-.2374;3.1687,-1.2451,.0248;3.0796,1.1931,-.0836;4.4993,-1.157,.4388;4.4197,1.2369,.3177;5.146,.0752,.5897;5.0531,-2.0797,.6392;4.9047,2.2113,.4344;2.4915,-2.5741,-.1522;2.3115,2.4634,-.3408;2.1567,2.6316,-1.4184;-2.493,-2.5733,-.1551;-2.097,-2.6774,-1.1771;-2.3108,2.4646,-.3439;-1.3153,2.4175,.1215;-2.8476,3.3379,.0518;-2.1471,2.6269,-1.4215;2.8432,3.3358,.0638;1.3128,2.4111,.1161;1.6283,-2.6447,.5307;2.095,-2.6791,-1.174;3.1807,-3.4068,.0455;-3.1829,-3.4057,.0419;-1.6297,-2.6456,.5274;-6.5757,.1446,1.0614;-6.6314,.0583,2.1592;-7.049,1.0966,.7812;-7.1765,-.6757,.641;6.576,.1422,1.0625;7.0527,1.0896,.7732;6.631,.0668,2.161;7.174,-.6842,.6508;-.0004,-.5117,1.6885;-1.0607,-.6014,2.3023;1.0598,-.6017,2.3023;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361369018106</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000326600351 0.000095778024 0.009756214023 0.003345758185</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00018438"
                              y3="-0.29112147"
                              z3="0.23522236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67198749"
                              y3="0.28488121"
                              z3="-1.91598925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67336405"
                              y3="0.28327456"
                              z3="-1.91582701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37001896"
                              y3="0.47908557"
                              z3="-2.72650548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37198711"
                              y3="0.47671535"
                              z3="-2.7261863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11252062"
                              y3="-0.13820985"
                              z3="-0.65889869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11227887"
                              y3="-0.13538415"
                              z3="-0.65910543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45731467"
                              y3="-0.05782124"
                              z3="-0.23964724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.170787"
                              y3="-1.24311985"
                              z3="0.02113824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07710624"
                              y3="1.19502982"
                              z3="-0.08406718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50096579"
                              y3="-1.15325389"
                              z3="0.43612448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41698677"
                              y3="1.2405897"
                              z3="0.3180425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14526817"
                              y3="0.0798175"
                              z3="0.58907064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05632048"
                              y3="-2.07528301"
                              z3="0.63587574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.90018835"
                              y3="2.21557594"
                              z3="0.43634727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45728438"
                              y3="-0.0604338"
                              z3="-0.23851389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17016807"
                              y3="-1.24544478"
                              z3="0.02555969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07754088"
                              y3="1.19257027"
                              z3="-0.0856441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50033211"
                              y3="-1.15514126"
                              z3="0.440792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41724659"
                              y3="1.23852824"
                              z3="0.31706352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14506857"
                              y3="0.07803128"
                              z3="0.59103143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05532526"
                              y3="-2.07697659"
                              z3="0.64276128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.90075253"
                              y3="2.21361164"
                              z3="0.43331948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49477064"
                              y3="-2.57540659"
                              z3="-0.15116923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30799089"
                              y3="2.46157041"
                              z3="-0.34536105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.15298258"
                              y3="2.62730015"
                              z3="-1.42354118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49573476"
                              y3="-2.57291331"
                              z3="-0.15846855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10441187"
                              y3="-2.67885167"
                              z3="-1.18226146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30642282"
                              y3="2.46422314"
                              z3="-0.33883967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31358325"
                              y3="2.41514187"
                              z3="0.1312151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8435299"
                              y3="3.33861202"
                              z3="0.05431614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13765859"
                              y3="2.62628471"
                              z3="-1.4152629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83936233"
                              y3="3.33495851"
                              z3="0.05763344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30892262"
                              y3="2.41008076"
                              z3="0.11158268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62855322"
                              y3="-2.64465018"
                              z3="0.5277283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10327567"
                              y3="-2.68330401"
                              z3="-1.1745772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18360042"
                              y3="-3.40722377"
                              z3="0.05190062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18473619"
                              y3="-3.405039"
                              z3="0.04297699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62941002"
                              y3="-2.64381168"
                              z3="0.52019285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57496272"
                              y3="0.1482055"
                              z3="1.06272934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63030004"
                              y3="0.05513146"
                              z3="2.15996654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.04600704"
                              y3="1.10345119"
                              z3="0.78879148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17817969"
                              y3="-0.66789202"
                              z3="0.63732896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57470603"
                              y3="0.1474111"
                              z3="1.06482971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.04912008"
                              y3="1.0972684"
                              z3="0.7789948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62927273"
                              y3="0.06858448"
                              z3="2.16298064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.1752504"
                              y3="-0.6759223"
                              z3="0.65053337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00072486"
                              y3="-0.51722523"
                              z3="1.68718641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06145564"
                              y3="-0.60706448"
                              z3="2.30053481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05925635"
                              y3="-0.6103573"
                              z3="2.30114678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2911,.2352;-.672,.2849,-1.916;.6734,.2833,-1.9158;-1.37,.4791,-2.7265;1.372,.4767,-2.7262;1.1125,-.1382,-.6589;-1.1123,-.1354,-.6591;-2.4573,-.0578,-.2396;-3.1708,-1.2431,.0211;-3.0771,1.195,-.0841;-4.501,-1.1533,.4361;-4.417,1.2406,.318;-5.1453,.0798,.5891;-5.0563,-2.0753,.6359;-4.9002,2.2156,.4363;2.4573,-.0604,-.2385;3.1702,-1.2454,.0256;3.0775,1.1926,-.0856;4.5003,-1.1551,.4408;4.4172,1.2385,.3171;5.1451,.078,.591;5.0553,-2.077,.6428;4.9008,2.2136,.4333;2.4948,-2.5754,-.1512;2.308,2.4616,-.3454;2.153,2.6273,-1.4235;-2.4957,-2.5729,-.1585;-2.1044,-2.6789,-1.1823;-2.3064,2.4642,-.3388;-1.3136,2.4151,.1312;-2.8435,3.3386,.0543;-2.1377,2.6263,-1.4153;2.8394,3.335,.0576;1.3089,2.4101,.1116;1.6286,-2.6447,.5277;2.1033,-2.6833,-1.1746;3.1836,-3.4072,.0519;-3.1847,-3.405,.043;-1.6294,-2.6438,.5202;-6.575,.1482,1.0627;-6.6303,.0551,2.16;-7.046,1.1035,.7888;-7.1782,-.6679,.6373;6.5747,.1474,1.0648;7.0491,1.0973,.779;6.6293,.0686,2.163;7.1753,-.6759,.6505;-.0007,-.5172,1.6872;-1.0615,-.6071,2.3005;1.0593,-.6104,2.3011;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361369947191</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000979663644 0.000139283952 0.004321579230 0.001296873629</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00053873"
                              y3="-0.29124031"
                              z3="0.23558111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67141417"
                              y3="0.28410133"
                              z3="-1.91654434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67388367"
                              y3="0.2821578"
                              z3="-1.91584142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3690712"
                              y3="0.47855773"
                              z3="-2.72765151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37284793"
                              y3="0.47524961"
                              z3="-2.72615443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11241423"
                              y3="-0.13865641"
                              z3="-0.65825517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11223327"
                              y3="-0.13514558"
                              z3="-0.65930388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4572786"
                              y3="-0.05768177"
                              z3="-0.23995848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17059327"
                              y3="-1.24283616"
                              z3="0.02131201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07704584"
                              y3="1.19520745"
                              z3="-0.08493811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50053909"
                              y3="-1.15280824"
                              z3="0.43675896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4166974"
                              y3="1.24097259"
                              z3="0.31752264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14473639"
                              y3="0.08030421"
                              z3="0.58945225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05579308"
                              y3="-2.07472107"
                              z3="0.63708937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89988237"
                              y3="2.21599038"
                              z3="0.43537618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45712128"
                              y3="-0.06074264"
                              z3="-0.2375492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17045942"
                              y3="-1.24557183"
                              z3="0.02536295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07691008"
                              y3="1.19233081"
                              z3="-0.08394277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50068766"
                              y3="-1.15507683"
                              z3="0.44010138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41673937"
                              y3="1.23858226"
                              z3="0.31815054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14504706"
                              y3="0.07821974"
                              z3="0.59085434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05602623"
                              y3="-2.07678948"
                              z3="0.64130015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89991298"
                              y3="2.2137585"
                              z3="0.43486592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49543695"
                              y3="-2.57559312"
                              z3="-0.15210601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30652813"
                              y3="2.46104359"
                              z3="-0.34227861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.15036909"
                              y3="2.62740643"
                              z3="-1.4203712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49586145"
                              y3="-2.57270243"
                              z3="-0.1584619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1063637"
                              y3="-2.67926921"
                              z3="-1.18279318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30665406"
                              y3="2.46424923"
                              z3="-0.34130486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31355299"
                              y3="2.41604212"
                              z3="0.12815882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84383788"
                              y3="3.33865832"
                              z3="0.05129417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13835191"
                              y3="2.6255251"
                              z3="-1.41818492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83772597"
                              y3="3.33457178"
                              z3="0.06100623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30796649"
                              y3="2.40852922"
                              z3="0.11572411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62699317"
                              y3="-2.64386571"
                              z3="0.5240098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10759725"
                              y3="-2.68473999"
                              z3="-1.17681166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1833924"
                              y3="-3.40725402"
                              z3="0.05435421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18453723"
                              y3="-3.40464952"
                              z3="0.04458921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62839549"
                              y3="-2.64336107"
                              z3="0.51888293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57416263"
                              y3="0.14894267"
                              z3="1.06361117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.62943823"
                              y3="0.05846146"
                              z3="2.16076714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.0455736"
                              y3="1.10289694"
                              z3="0.78781291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17686989"
                              y3="-0.66805564"
                              z3="0.64050083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57488038"
                              y3="0.14776865"
                              z3="1.0638115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.04804284"
                              y3="1.09871762"
                              z3="0.78010503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.63042413"
                              y3="0.06605457"
                              z3="2.16164694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17591365"
                              y3="-0.67371909"
                              z3="0.64693767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00161007"
                              y3="-0.51774059"
                              z3="1.68780643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06230781"
                              y3="-0.6069251"
                              z3="2.30080686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05814954"
                              y3="-0.61107097"
                              z3="2.30194968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0005,-.2912,.2356;-.6714,.2841,-1.9165;.6739,.2822,-1.9158;-1.3691,.4786,-2.7277;1.3728,.4752,-2.7262;1.1124,-.1387,-.6583;-1.1122,-.1351,-.6593;-2.4573,-.0577,-.24;-3.1706,-1.2428,.0213;-3.077,1.1952,-.0849;-4.5005,-1.1528,.4368;-4.4167,1.241,.3175;-5.1447,.0803,.5895;-5.0558,-2.0747,.6371;-4.8999,2.216,.4354;2.4571,-.0607,-.2375;3.1705,-1.2456,.0254;3.0769,1.1923,-.0839;4.5007,-1.1551,.4401;4.4167,1.2386,.3182;5.145,.0782,.5909;5.056,-2.0768,.6413;4.8999,2.2138,.4349;2.4954,-2.5756,-.1521;2.3065,2.461,-.3423;2.1504,2.6274,-1.4204;-2.4959,-2.5727,-.1585;-2.1064,-2.6793,-1.1828;-2.3067,2.4642,-.3413;-1.3136,2.416,.1282;-2.8438,3.3387,.0513;-2.1384,2.6255,-1.4182;2.8377,3.3346,.061;1.308,2.4085,.1157;1.627,-2.6439,.524;2.1076,-2.6847,-1.1768;3.1834,-3.4073,.0544;-3.1845,-3.4046,.0446;-1.6284,-2.6434,.5189;-6.5742,.1489,1.0636;-6.6294,.0585,2.1608;-7.0456,1.1029,.7878;-7.1769,-.6681,.6405;6.5749,.1478,1.0638;7.048,1.0987,.7801;6.6304,.0661,2.1616;7.1759,-.6737,.6469;-.0016,-.5177,1.6878;-1.0623,-.6069,2.3008;1.0581,-.6111,2.3019;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361370582778</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000689515845 0.000088809696 0.006972539058 0.001872587338</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.0003134"
                              y3="-0.29159077"
                              z3="0.23580264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67165853"
                              y3="0.28114931"
                              z3="-1.91690699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67366534"
                              y3="0.27908571"
                              z3="-1.91660837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36956944"
                              y3="0.4740682"
                              z3="-2.72805444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37249872"
                              y3="0.47038308"
                              z3="-2.72736534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11240678"
                              y3="-0.13960231"
                              z3="-0.65842625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11216035"
                              y3="-0.13596376"
                              z3="-0.65877452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45719966"
                              y3="-0.05783795"
                              z3="-0.23936092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17117318"
                              y3="-1.24265565"
                              z3="0.02155505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07621364"
                              y3="1.19533185"
                              z3="-0.08419842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50109885"
                              y3="-1.15198505"
                              z3="0.4367831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41591224"
                              y3="1.2418083"
                              z3="0.31806393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14462012"
                              y3="0.08151042"
                              z3="0.58958369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05691855"
                              y3="-2.07360214"
                              z3="0.6368619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89854673"
                              y3="2.21707772"
                              z3="0.43600607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45714337"
                              y3="-0.06101756"
                              z3="-0.23779939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17112219"
                              y3="-1.24545937"
                              z3="0.02488095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07608985"
                              y3="1.1923672"
                              z3="-0.08387259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.5011665"
                              y3="-1.15430062"
                              z3="0.43997449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41576626"
                              y3="1.23934578"
                              z3="0.31858014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14467211"
                              y3="0.07935952"
                              z3="0.59124207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05702578"
                              y3="-2.07570624"
                              z3="0.64111548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.8983134"
                              y3="2.21477596"
                              z3="0.43558487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49698801"
                              y3="-2.57583911"
                              z3="-0.15351959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30492669"
                              y3="2.46058775"
                              z3="-0.34226196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.14624603"
                              y3="2.6255027"
                              z3="-1.42014549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49705885"
                              y3="-2.57279757"
                              z3="-0.15865829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11056594"
                              y3="-2.68057833"
                              z3="-1.18397562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30487755"
                              y3="2.46381186"
                              z3="-0.34023728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31236649"
                              y3="2.41505429"
                              z3="0.1305668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84203016"
                              y3="3.33885162"
                              z3="0.0513056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13500728"
                              y3="2.6243232"
                              z3="-1.4170607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8367099"
                              y3="3.33460136"
                              z3="0.05875054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30744744"
                              y3="2.40853241"
                              z3="0.11791794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62657437"
                              y3="-2.64408083"
                              z3="0.52008408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11251498"
                              y3="-2.68593244"
                              z3="-1.17936781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18462024"
                              y3="-3.40712826"
                              z3="0.05555431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18528845"
                              y3="-3.4043837"
                              z3="0.04705951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62781194"
                              y3="-2.64299127"
                              z3="0.51639714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57415195"
                              y3="0.15064439"
                              z3="1.0632837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63013342"
                              y3="0.05192614"
                              z3="2.15991539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.04280367"
                              y3="1.10823825"
                              z3="0.79419862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.17902138"
                              y3="-0.66172201"
                              z3="0.63352829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57432107"
                              y3="0.14956419"
                              z3="1.06456649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.04603558"
                              y3="1.10214608"
                              z3="0.78407865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.629925"
                              y3="0.06422876"
                              z3="2.16209515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.1766427"
                              y3="-0.66955441"
                              z3="0.64498049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00113827"
                              y3="-0.51763877"
                              z3="1.68807681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0617719"
                              y3="-0.60668264"
                              z3="2.30128241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05871921"
                              y3="-0.61114194"
                              z3="2.30196945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0003,-.2916,.2358;-.6717,.2811,-1.9169;.6737,.2791,-1.9166;-1.3696,.4741,-2.7281;1.3725,.4704,-2.7274;1.1124,-.1396,-.6584;-1.1122,-.136,-.6588;-2.4572,-.0578,-.2394;-3.1712,-1.2427,.0216;-3.0762,1.1953,-.0842;-4.5011,-1.152,.4368;-4.4159,1.2418,.3181;-5.1446,.0815,.5896;-5.0569,-2.0736,.6369;-4.8985,2.2171,.436;2.4571,-.061,-.2378;3.1711,-1.2455,.0249;3.0761,1.1924,-.0839;4.5012,-1.1543,.44;4.4158,1.2393,.3186;5.1447,.0794,.5912;5.057,-2.0757,.6411;4.8983,2.2148,.4356;2.497,-2.5758,-.1535;2.3049,2.4606,-.3423;2.1462,2.6255,-1.4201;-2.4971,-2.5728,-.1587;-2.1106,-2.6806,-1.184;-2.3049,2.4638,-.3402;-1.3124,2.4151,.1306;-2.842,3.3389,.0513;-2.135,2.6243,-1.4171;2.8367,3.3346,.0588;1.3074,2.4085,.1179;1.6266,-2.6441,.5201;2.1125,-2.6859,-1.1794;3.1846,-3.4071,.0556;-3.1853,-3.4044,.0471;-1.6278,-2.643,.5164;-6.5742,.1506,1.0633;-6.6301,.0519,2.1599;-7.0428,1.1082,.7942;-7.179,-.6617,.6335;6.5743,.1496,1.0646;7.046,1.1021,.7841;6.6299,.0642,2.1621;7.1766,-.6696,.645;-.0011,-.5176,1.6881;-1.0618,-.6067,2.3013;1.0587,-.6111,2.302;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361371482706</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000402447336 0.000082090904 0.007920832792 0.002694574692</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00002722"
                              y3="-0.29371937"
                              z3="0.23580679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67189238"
                              y3="0.27638639"
                              z3="-1.91746908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67345394"
                              y3="0.274371"
                              z3="-1.91758299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37008134"
                              y3="0.46789392"
                              z3="-2.7286266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37215729"
                              y3="0.46427047"
                              z3="-2.72878881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11246587"
                              y3="-0.14204456"
                              z3="-0.65873564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11203916"
                              y3="-0.13839354"
                              z3="-0.6584139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45700931"
                              y3="-0.05866887"
                              z3="-0.23866936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17261238"
                              y3="-1.24266789"
                              z3="0.02159232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07429377"
                              y3="1.19532688"
                              z3="-0.08297905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50248523"
                              y3="-1.15036206"
                              z3="0.43678408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41400617"
                              y3="1.24350019"
                              z3="0.31928951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14433702"
                              y3="0.0840285"
                              z3="0.59014068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05963113"
                              y3="-2.07132178"
                              z3="0.63634681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89535776"
                              y3="2.21942424"
                              z3="0.43754738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45718107"
                              y3="-0.0617828"
                              z3="-0.23805959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17262464"
                              y3="-1.24541736"
                              z3="0.02413883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0743244"
                              y3="1.19241022"
                              z3="-0.08334667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50241379"
                              y3="-1.15267718"
                              z3="0.43968264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41384077"
                              y3="1.24103722"
                              z3="0.31952501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14418753"
                              y3="0.08186995"
                              z3="0.59180643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05946104"
                              y3="-2.07343053"
                              z3="0.64056163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89506847"
                              y3="2.21710697"
                              z3="0.43707922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50031539"
                              y3="-2.57668721"
                              z3="-0.15556519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3014923"
                              y3="2.45968897"
                              z3="-0.34140275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1400365"
                              y3="2.62312064"
                              z3="-1.41908866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50037498"
                              y3="-2.57375311"
                              z3="-0.15974217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11844952"
                              y3="-2.68331538"
                              z3="-1.18660646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.3011605"
                              y3="2.46279471"
                              z3="-0.33890546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30946063"
                              y3="2.41357998"
                              z3="0.13371019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83804847"
                              y3="3.33882952"
                              z3="0.05073514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12894943"
                              y3="2.62177294"
                              z3="-1.41554432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83324641"
                              y3="3.33472344"
                              z3="0.05742619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30513228"
                              y3="2.40715701"
                              z3="0.1211435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62730975"
                              y3="-2.64534844"
                              z3="0.51470582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12035563"
                              y3="-2.68829729"
                              z3="-1.18291015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.187961"
                              y3="-3.407107"
                              z3="0.05693626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18870691"
                              y3="-3.40437661"
                              z3="0.04969736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62847254"
                              y3="-2.64419065"
                              z3="0.5118866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57403574"
                              y3="0.15476848"
                              z3="1.06328044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63119425"
                              y3="0.0508961"
                              z3="2.15930478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.03986572"
                              y3="1.11478044"
                              z3="0.79835961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.18079705"
                              y3="-0.6538689"
                              z3="0.62927094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57367089"
                              y3="0.15365689"
                              z3="1.06546935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.04266203"
                              y3="1.10895187"
                              z3="0.78980882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62963503"
                              y3="0.06275106"
                              z3="2.16255915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.17828877"
                              y3="-0.66163357"
                              z3="0.64164644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00046045"
                              y3="-0.52012022"
                              z3="1.68807941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0609368"
                              y3="-0.60867696"
                              z3="2.30155857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05953063"
                              y3="-0.61315337"
                              z3="2.30160875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2937,.2358;-.6719,.2764,-1.9175;.6735,.2744,-1.9176;-1.3701,.4679,-2.7286;1.3722,.4643,-2.7288;1.1125,-.142,-.6587;-1.112,-.1384,-.6584;-2.457,-.0587,-.2387;-3.1726,-1.2427,.0216;-3.0743,1.1953,-.083;-4.5025,-1.1504,.4368;-4.414,1.2435,.3193;-5.1443,.084,.5901;-5.0596,-2.0713,.6363;-4.8954,2.2194,.4375;2.4572,-.0618,-.2381;3.1726,-1.2454,.0241;3.0743,1.1924,-.0833;4.5024,-1.1527,.4397;4.4138,1.241,.3195;5.1442,.0819,.5918;5.0595,-2.0734,.6406;4.8951,2.2171,.4371;2.5003,-2.5767,-.1556;2.3015,2.4597,-.3414;2.14,2.6231,-1.4191;-2.5004,-2.5738,-.1597;-2.1184,-2.6833,-1.1866;-2.3012,2.4628,-.3389;-1.3095,2.4136,.1337;-2.838,3.3388,.0507;-2.1289,2.6218,-1.4155;2.8332,3.3347,.0574;1.3051,2.4072,.1211;1.6273,-2.6453,.5147;2.1204,-2.6883,-1.1829;3.188,-3.4071,.0569;-3.1887,-3.4044,.0497;-1.6285,-2.6442,.5119;-6.574,.1548,1.0633;-6.6312,.0509,2.1593;-7.0399,1.1148,.7984;-7.1808,-.6539,.6293;6.5737,.1537,1.0655;7.0427,1.109,.7898;6.6296,.0628,2.1626;7.1783,-.6616,.6416;-.0005,-.5201,1.6881;-1.0609,-.6087,2.3016;1.0595,-.6132,2.3016;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361372454471</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000224354180 0.000053738225 0.013003483732 0.003889257243</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00022994"
                              y3="-0.29777156"
                              z3="0.23548757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67226966"
                              y3="0.27110313"
                              z3="-1.91821501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67306392"
                              y3="0.26883114"
                              z3="-1.9187232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37074991"
                              y3="0.46227468"
                              z3="-2.72936774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37155813"
                              y3="0.4578025"
                              z3="-2.73029884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125079"
                              y3="-0.14618737"
                              z3="-0.65931988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11205285"
                              y3="-0.14208517"
                              z3="-0.65837719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45679765"
                              y3="-0.05990009"
                              z3="-0.23799551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17465288"
                              y3="-1.24261782"
                              z3="0.02193547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07162657"
                              y3="1.19526338"
                              z3="-0.08195603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50434063"
                              y3="-1.14786643"
                              z3="0.43711897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41128633"
                              y3="1.2459823"
                              z3="0.32042702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14384144"
                              y3="0.08783576"
                              z3="0.59082943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06328086"
                              y3="-2.06782642"
                              z3="0.63638172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89077955"
                              y3="2.22284276"
                              z3="0.43891265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45711465"
                              y3="-0.06336978"
                              z3="-0.23842422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17496596"
                              y3="-1.2456657"
                              z3="0.02308381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07155251"
                              y3="1.1920645"
                              z3="-0.08278074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50434512"
                              y3="-1.15033517"
                              z3="0.43927668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41081181"
                              y3="1.24334939"
                              z3="0.32070149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14341214"
                              y3="0.08555203"
                              z3="0.59262914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06327321"
                              y3="-2.07002514"
                              z3="0.63978856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88997076"
                              y3="2.22040253"
                              z3="0.43892084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50585755"
                              y3="-2.57843892"
                              z3="-0.15841919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29621524"
                              y3="2.45785945"
                              z3="-0.34071022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13122959"
                              y3="2.61919876"
                              z3="-1.41813642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50500494"
                              y3="-2.57502987"
                              z3="-0.16000435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12730111"
                              y3="-2.68671258"
                              z3="-1.18814518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29600896"
                              y3="2.46124852"
                              z3="-0.3378597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30514691"
                              y3="2.41089425"
                              z3="0.13656296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83208595"
                              y3="3.3385832"
                              z3="0.0501353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12167028"
                              y3="2.61876938"
                              z3="-1.41442642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82771843"
                              y3="3.33430919"
                              z3="0.05502718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30141422"
                              y3="2.4046329"
                              z3="0.12483296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63006369"
                              y3="-2.64862642"
                              z3="0.50804983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.13102118"
                              y3="-2.69187094"
                              z3="-1.18741277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19430334"
                              y3="-3.40722714"
                              z3="0.05768059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19392332"
                              y3="-3.40416563"
                              z3="0.05294438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63090345"
                              y3="-2.64609826"
                              z3="0.50865655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57364529"
                              y3="0.16096954"
                              z3="1.0633604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6323498"
                              y3="0.04698478"
                              z3="2.15842057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.03468403"
                              y3="1.12565015"
                              z3="0.80675873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.18387079"
                              y3="-0.64086542"
                              z3="0.62122183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57253338"
                              y3="0.15979207"
                              z3="1.0670455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.03743378"
                              y3="1.11930011"
                              z3="0.79907435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62869859"
                              y3="0.06017246"
                              z3="2.16346366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18074478"
                              y3="-0.64962614"
                              z3="0.63679381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00016019"
                              y3="-0.52476262"
                              z3="1.68764806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06006425"
                              y3="-0.61299616"
                              z3="2.30146065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.060267"
                              y3="-0.61751477"
                              z3="2.30099374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0002,-.2978,.2355;-.6723,.2711,-1.9182;.6731,.2688,-1.9187;-1.3707,.4623,-2.7294;1.3716,.4578,-2.7303;1.1125,-.1462,-.6593;-1.1121,-.1421,-.6584;-2.4568,-.0599,-.238;-3.1747,-1.2426,.0219;-3.0716,1.1953,-.082;-4.5043,-1.1479,.4371;-4.4113,1.246,.3204;-5.1438,.0878,.5908;-5.0633,-2.0678,.6364;-4.8908,2.2228,.4389;2.4571,-.0634,-.2384;3.175,-1.2457,.0231;3.0716,1.1921,-.0828;4.5043,-1.1503,.4393;4.4108,1.2433,.3207;5.1434,.0856,.5926;5.0633,-2.07,.6398;4.89,2.2204,.4389;2.5059,-2.5784,-.1584;2.2962,2.4579,-.3407;2.1312,2.6192,-1.4181;-2.505,-2.575,-.16;-2.1273,-2.6867,-1.1881;-2.296,2.4612,-.3379;-1.3051,2.4109,.1366;-2.8321,3.3386,.0501;-2.1217,2.6188,-1.4144;2.8277,3.3343,.055;1.3014,2.4046,.1248;1.6301,-2.6486,.508;2.131,-2.6919,-1.1874;3.1943,-3.4072,.0577;-3.1939,-3.4042,.0529;-1.6309,-2.6461,.5087;-6.5736,.161,1.0634;-6.6323,.047,2.1584;-7.0347,1.1257,.8068;-7.1839,-.6409,.6212;6.5725,.1598,1.067;7.0374,1.1193,.7991;6.6287,.0602,2.1635;7.1807,-.6496,.6368;.0002,-.5248,1.6876;-1.0601,-.613,2.3015;1.0603,-.6175,2.301;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361373040092</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000379396768 0.000073419135 0.005600736969 0.001666701407</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00029685"
                              y3="-0.29943767"
                              z3="0.23522395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67228802"
                              y3="0.26834464"
                              z3="-1.91853993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67305934"
                              y3="0.2666886"
                              z3="-1.91907167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37082557"
                              y3="0.45872105"
                              z3="-2.72961725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37154183"
                              y3="0.45550464"
                              z3="-2.73061714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11259232"
                              y3="-0.14736195"
                              z3="-0.65951164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11203616"
                              y3="-0.1443704"
                              z3="-0.65857512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45668167"
                              y3="-0.06088389"
                              z3="-0.2379555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17575165"
                              y3="-1.24296182"
                              z3="0.0215091">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07020621"
                              y3="1.19487036"
                              z3="-0.08132433">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50531466"
                              y3="-1.14700593"
                              z3="0.43692557">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.40975727"
                              y3="1.24681225"
                              z3="0.32135427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14349614"
                              y3="0.08929931"
                              z3="0.59134572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06521015"
                              y3="-2.06647601"
                              z3="0.63579474">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88825075"
                              y3="2.22413167"
                              z3="0.44028049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45710385"
                              y3="-0.06353974"
                              z3="-0.23848521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17572317"
                              y3="-1.24535818"
                              z3="0.02308717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07059528"
                              y3="1.1923124"
                              z3="-0.08266122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50494084"
                              y3="-1.14909624"
                              z3="0.43950306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.40975665"
                              y3="1.24454962"
                              z3="0.32108454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14311211"
                              y3="0.08727094"
                              z3="0.59304978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06449439"
                              y3="-2.06839221"
                              z3="0.64006402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88820152"
                              y3="2.22193629"
                              z3="0.43944309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50758424"
                              y3="-2.57859394"
                              z3="-0.15867159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29434553"
                              y3="2.45749779"
                              z3="-0.34061693">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12807924"
                              y3="2.61788734"
                              z3="-1.41792476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50769485"
                              y3="-2.57608213"
                              z3="-0.1615468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.13257433"
                              y3="-2.68849637"
                              z3="-1.19059029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.2934142"
                              y3="2.46017415"
                              z3="-0.33714789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30314991"
                              y3="2.40955728"
                              z3="0.13849533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82927882"
                              y3="3.33811862"
                              z3="0.04953909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11754051"
                              y3="2.61668617"
                              z3="-1.41346845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82564187"
                              y3="3.3346794"
                              z3="0.05401243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30001468"
                              y3="2.40382086"
                              z3="0.12596339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63113966"
                              y3="-2.64914069"
                              z3="0.50690919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.13404057"
                              y3="-2.6926171"
                              z3="-1.18805148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19633768"
                              y3="-3.4068698"
                              z3="0.05839654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19704584"
                              y3="-3.40448943"
                              z3="0.05312837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63216665"
                              y3="-2.64798052"
                              z3="0.505144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57325609"
                              y3="0.16371068"
                              z3="1.06390959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63242837"
                              y3="0.04836353"
                              z3="2.15858455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.03290167"
                              y3="1.12911128"
                              z3="0.80860206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.18442592"
                              y3="-0.63651205"
                              z3="0.62075465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57218159"
                              y3="0.16232834"
                              z3="1.06750837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.03507156"
                              y3="1.12387049"
                              z3="0.80354541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62885305"
                              y3="0.05794604"
                              z3="2.16347025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18189666"
                              y3="-0.64402541"
                              z3="0.63361516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00040244"
                              y3="-0.52672642"
                              z3="1.68733325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05978832"
                              y3="-0.61512911"
                              z3="2.30127445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06060643"
                              y3="-0.61856337"
                              z3="2.30057734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0003,-.2994,.2352;-.6723,.2683,-1.9185;.6731,.2667,-1.9191;-1.3708,.4587,-2.7296;1.3715,.4555,-2.7306;1.1126,-.1474,-.6595;-1.112,-.1444,-.6586;-2.4567,-.0609,-.238;-3.1758,-1.243,.0215;-3.0702,1.1949,-.0813;-4.5053,-1.147,.4369;-4.4098,1.2468,.3214;-5.1435,.0893,.5913;-5.0652,-2.0665,.6358;-4.8883,2.2241,.4403;2.4571,-.0635,-.2385;3.1757,-1.2454,.0231;3.0706,1.1923,-.0827;4.5049,-1.1491,.4395;4.4098,1.2445,.3211;5.1431,.0873,.593;5.0645,-2.0684,.6401;4.8882,2.2219,.4394;2.5076,-2.5786,-.1587;2.2943,2.4575,-.3406;2.1281,2.6179,-1.4179;-2.5077,-2.5761,-.1615;-2.1326,-2.6885,-1.1906;-2.2934,2.4602,-.3371;-1.3031,2.4096,.1385;-2.8293,3.3381,.0495;-2.1175,2.6167,-1.4135;2.8256,3.3347,.054;1.3,2.4038,.126;1.6311,-2.6491,.5069;2.134,-2.6926,-1.1881;3.1963,-3.4069,.0584;-3.197,-3.4045,.0531;-1.6322,-2.648,.5051;-6.5733,.1637,1.0639;-6.6324,.0484,2.1586;-7.0329,1.1291,.8086;-7.1844,-.6365,.6208;6.5722,.1623,1.0675;7.0351,1.1239,.8035;6.6289,.0579,2.1635;7.1819,-.644,.6336;.0004,-.5267,1.6873;-1.0598,-.6151,2.3013;1.0606,-.6186,2.3006;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361373335224</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000165138637 0.000034545388 0.006182271281 0.001708218272</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00028845"
                              y3="-0.3013789"
                              z3="0.23456262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67236784"
                              y3="0.26652006"
                              z3="-1.91917987">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67296746"
                              y3="0.26505079"
                              z3="-1.91964023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37090882"
                              y3="0.45702"
                              z3="-2.73022706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37142552"
                              y3="0.45425455"
                              z3="-2.73110554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11260636"
                              y3="-0.14896718"
                              z3="-0.66006056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11209904"
                              y3="-0.14629775"
                              z3="-0.65928278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45657496"
                              y3="-0.06162169"
                              z3="-0.23826341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17655002"
                              y3="-1.24310157"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.06896713"
                              y3="1.19463187"
                              z3="-0.08140162">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50587054"
                              y3="-1.14604212"
                              z3="0.43731226">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.40835391"
                              y3="1.24770421"
                              z3="0.3217676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14296532"
                              y3="0.09082413"
                              z3="0.59197877">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06646999"
                              y3="-2.06504231"
                              z3="0.63640301">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88596951"
                              y3="2.22543063"
                              z3="0.44089409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45698664"
                              y3="-0.06408842"
                              z3="-0.2387534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17646965"
                              y3="-1.24537644"
                              z3="0.02288987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.06943563"
                              y3="1.19223619"
                              z3="-0.0826117">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50544395"
                              y3="-1.14809021"
                              z3="0.43978266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.40843021"
                              y3="1.24551075"
                              z3="0.32161024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14258567"
                              y3="0.08879642"
                              z3="0.59372749">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06566108"
                              y3="-2.06695846"
                              z3="0.64045555">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.886056"
                              y3="2.22327976"
                              z3="0.44022126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50951567"
                              y3="-2.57916009"
                              z3="-0.15935053">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29231225"
                              y3="2.45684279"
                              z3="-0.34072905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12535308"
                              y3="2.61659839"
                              z3="-1.41805142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50965673"
                              y3="-2.57678066"
                              z3="-0.16182859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.13602978"
                              y3="-2.68998686"
                              z3="-1.19133519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29122984"
                              y3="2.45930477"
                              z3="-0.33750832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30085725"
                              y3="2.40804199"
                              z3="0.1380587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82642044"
                              y3="3.33770978"
                              z3="0.04918809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11538825"
                              y3="2.61549223"
                              z3="-1.41394538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82329274"
                              y3="3.33457349"
                              z3="0.0531919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.29826324"
                              y3="2.40273038"
                              z3="0.12642034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63244874"
                              y3="-2.65038644"
                              z3="0.50538603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.13714259"
                              y3="-2.6936566"
                              z3="-1.18912839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19875819"
                              y3="-3.40682907"
                              z3="0.05849348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19934015"
                              y3="-3.40457674"
                              z3="0.05412725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63335492"
                              y3="-2.6489949"
                              z3="0.50379341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57256101"
                              y3="0.16625847"
                              z3="1.06486243">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63205617"
                              y3="0.04536548"
                              z3="2.15900782">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.02992686"
                              y3="1.13407553"
                              z3="0.81437011">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.18561805"
                              y3="-0.63032978"
                              z3="0.61753961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57146846"
                              y3="0.16477111"
                              z3="1.06861431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.03231617"
                              y3="1.12848158"
                              z3="0.80903082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62832732"
                              y3="0.05542603"
                              z3="2.16410428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.1829186"
                              y3="-0.63834452"
                              z3="0.63106459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00038496"
                              y3="-0.52895598"
                              z3="1.68662082">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05977511"
                              y3="-0.61752183"
                              z3="2.30053737">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0605826"
                              y3="-0.62035951"
                              z3="2.29998597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0003,-.3014,.2346;-.6724,.2665,-1.9192;.673,.2651,-1.9196;-1.3709,.457,-2.7302;1.3714,.4543,-2.7311;1.1126,-.149,-.6601;-1.1121,-.1463,-.6593;-2.4566,-.0616,-.2383;-3.1766,-1.2431,.0215;-3.069,1.1946,-.0814;-4.5059,-1.146,.4373;-4.4084,1.2477,.3218;-5.143,.0908,.592;-5.0665,-2.065,.6364;-4.886,2.2254,.4409;2.457,-.0641,-.2388;3.1765,-1.2454,.0229;3.0694,1.1922,-.0826;4.5054,-1.1481,.4398;4.4084,1.2455,.3216;5.1426,.0888,.5937;5.0657,-2.067,.6405;4.8861,2.2233,.4402;2.5095,-2.5792,-.1594;2.2923,2.4568,-.3407;2.1254,2.6166,-1.4181;-2.5097,-2.5768,-.1618;-2.136,-2.69,-1.1913;-2.2912,2.4593,-.3375;-1.3009,2.408,.1381;-2.8264,3.3377,.0492;-2.1154,2.6155,-1.4139;2.8233,3.3346,.0532;1.2983,2.4027,.1264;1.6324,-2.6504,.5054;2.1371,-2.6937,-1.1891;3.1988,-3.4068,.0585;-3.1993,-3.4046,.0541;-1.6334,-2.649,.5038;-6.5726,.1663,1.0649;-6.6321,.0454,2.159;-7.0299,1.1341,.8144;-7.1856,-.6303,.6175;6.5715,.1648,1.0686;7.0323,1.1285,.809;6.6283,.0554,2.1641;7.1829,-.6383,.6311;.0004,-.529,1.6866;-1.0598,-.6175,2.3005;1.0606,-.6204,2.3;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361373618530</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000203438176 0.000040871320 0.010143027649 0.002459838285</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="0.0002049"
                              y3="-0.30355749"
                              z3="0.23388483">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67242352"
                              y3="0.26489916"
                              z3="-1.91973515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67289162"
                              y3="0.26398125"
                              z3="-1.91999469">
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                        </atom>
                        <atom elementType="H"
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                              x3="-1.37091891"
                              y3="0.45592016"
                              z3="-2.73069087">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37134753"
                              y3="0.45405078"
                              z3="-2.73115422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11261317"
                              y3="-0.15045369"
                              z3="-0.66050897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11221407"
                              y3="-0.14883963"
                              z3="-0.66014814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45647234"
                              y3="-0.06272229"
                              z3="-0.23867619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-3.17747744"
                              y3="-1.24351251"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.06755044"
                              y3="1.19408247"
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50651353"
                              y3="-1.14520335"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.40675629"
                              y3="1.24844359"
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14237203"
                              y3="0.09230427"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06791562"
                              y3="-2.06365797"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88335244"
                              y3="2.22662474"
                              z3="0.44149248">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45679965"
                              y3="-0.06449817"
                              z3="-0.2388653">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.177032"
                              y3="-1.24523378"
                              z3="0.02333333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.06835849"
                              y3="1.19225073"
                              z3="-0.08297496">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50574963"
                              y3="-1.14688188"
                              z3="0.44056754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.40722449"
                              y3="1.24657636"
                              z3="0.32160873">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14204064"
                              y3="0.09050635"
                              z3="0.5943137">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06653037"
                              y3="-2.06528027"
                              z3="0.64171882">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88413962"
                              y3="2.22469981"
                              z3="0.44002896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.51112815"
                              y3="-2.57954075"
                              z3="-0.15862436">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29049327"
                              y3="2.45625426"
                              z3="-0.34163723">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12184186"
                              y3="2.61447403"
                              z3="-1.41891587">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.51187382"
                              y3="-2.57779436"
                              z3="-0.16214685">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.13940878"
                              y3="-2.6916162"
                              z3="-1.19193782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.28868222"
                              y3="2.45803538"
                              z3="-0.3376718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.29857282"
                              y3="2.40607575"
                              z3="0.13845917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82331065"
                              y3="3.33697066"
                              z3="0.04865106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11222154"
                              y3="2.61380065"
                              z3="-1.41405934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82177715"
                              y3="3.33472039"
                              z3="0.05018961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.29718885"
                              y3="2.40238872"
                              z3="0.12701344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63449648"
                              y3="-2.65162027"
                              z3="0.50655543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.13827065"
                              y3="-2.69424418"
                              z3="-1.188158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.2011874"
                              y3="-3.40658299"
                              z3="0.05875789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.20202067"
                              y3="-3.40489757"
                              z3="0.05469411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63508752"
                              y3="-2.65060516"
                              z3="0.50267992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57185204"
                              y3="0.16885846"
                              z3="1.06545987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63232893"
                              y3="0.03897047"
                              z3="2.1585318">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.02567075"
                              y3="1.14023719"
                              z3="0.82269339">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.18749726"
                              y3="-0.62184079"
                              z3="0.61129666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57086208"
                              y3="0.16720999"
                              z3="1.06922016">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.02777313"
                              y3="1.1353022"
                              z3="0.81917385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62882812"
                              y3="0.04662567"
                              z3="2.16354052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18518131"
                              y3="-0.62908618"
                              z3="0.62307428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.0002125"
                              y3="-0.53098022"
                              z3="1.68589936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.05993859"
                              y3="-0.62006451"
                              z3="2.29977335">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06038873"
                              y3="-0.62146596"
                              z3="2.29956906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0002,-.3036,.2339;-.6724,.2649,-1.9197;.6729,.264,-1.92;-1.3709,.4559,-2.7307;1.3713,.4541,-2.7312;1.1126,-.1505,-.6605;-1.1122,-.1488,-.6601;-2.4565,-.0627,-.2387;-3.1775,-1.2435,.0213;-3.0676,1.1941,-.0815;-4.5065,-1.1452,.4376;-4.4068,1.2484,.3221;-5.1424,.0923,.5925;-5.0679,-2.0637,.6369;-4.8834,2.2266,.4415;2.4568,-.0645,-.2389;3.177,-1.2452,.0233;3.0684,1.1923,-.083;4.5057,-1.1469,.4406;4.4072,1.2466,.3216;5.142,.0905,.5943;5.0665,-2.0653,.6417;4.8841,2.2247,.44;2.5111,-2.5795,-.1586;2.2905,2.4563,-.3416;2.1218,2.6145,-1.4189;-2.5119,-2.5778,-.1621;-2.1394,-2.6916,-1.1919;-2.2887,2.458,-.3377;-1.2986,2.4061,.1385;-2.8233,3.337,.0487;-2.1122,2.6138,-1.4141;2.8218,3.3347,.0502;1.2972,2.4024,.127;1.6345,-2.6516,.5066;2.1383,-2.6942,-1.1882;3.2012,-3.4066,.0588;-3.202,-3.4049,.0547;-1.6351,-2.6506,.5027;-6.5719,.1689,1.0655;-6.6323,.039,2.1585;-7.0257,1.1402,.8227;-7.1875,-.6218,.6113;6.5709,.1672,1.0692;7.0278,1.1353,.8192;6.6288,.0466,2.1635;7.1852,-.6291,.6231;.0002,-.531,1.6859;-1.0599,-.6201,2.2998;1.0604,-.6215,2.2996;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361374142422</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000335008450 0.000058246441 0.010502795091 0.002293499284</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00003751"
                              y3="-0.30524462"
                              z3="0.23258346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.6723582"
                              y3="0.26362737"
                              z3="-1.92088571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67294005"
                              y3="0.26357536"
                              z3="-1.92069173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3706852"
                              y3="0.45485429"
                              z3="-2.73183779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37147597"
                              y3="0.45488534"
                              z3="-2.73143805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11262763"
                              y3="-0.15126301"
                              z3="-0.66139338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11232228"
                              y3="-0.15120926"
                              z3="-0.66183269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45634358"
                              y3="-0.06381426"
                              z3="-0.23984108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17804615"
                              y3="-1.24399846"
                              z3="0.02111519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.06632048"
                              y3="1.19345051"
                              z3="-0.08256663">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50663439"
                              y3="-1.14458744"
                              z3="0.43843566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.40518161"
                              y3="1.24890664"
                              z3="0.32220847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14143841"
                              y3="0.09344729"
                              z3="0.5935378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06854752"
                              y3="-2.06254833"
                              z3="0.63860285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88088762"
                              y3="2.22747463"
                              z3="0.44181716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4565846"
                              y3="-0.06457407"
                              z3="-0.239242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.177232"
                              y3="-1.24499728"
                              z3="0.02354808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0675048"
                              y3="1.19245387"
                              z3="-0.08322105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50562628"
                              y3="-1.14596717"
                              z3="0.44153428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.40615156"
                              y3="1.24744463"
                              z3="0.32215368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14130652"
                              y3="0.09177094"
                              z3="0.59547393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06670672"
                              y3="-2.06407907"
                              z3="0.64320793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88252662"
                              y3="2.22581518"
                              z3="0.440769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.51199344"
                              y3="-2.57963511"
                              z3="-0.15841636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.28921564"
                              y3="2.45609069"
                              z3="-0.34233427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12036888"
                              y3="2.61370681"
                              z3="-1.41967409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.51352832"
                              y3="-2.57882007"
                              z3="-0.16225648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.14202768"
                              y3="-2.69343841"
                              z3="-1.19237431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.28683962"
                              y3="2.45686406"
                              z3="-0.339529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.29602327"
                              y3="2.40420399"
                              z3="0.13526188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82041392"
                              y3="3.33605982"
                              z3="0.04774779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11180347"
                              y3="2.61272557"
                              z3="-1.41622493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82027029"
                              y3="3.33503983"
                              z3="0.0490826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.29591037"
                              y3="2.401993"
                              z3="0.12646253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63603499"
                              y3="-2.65259123"
                              z3="0.50768796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1379757"
                              y3="-2.69402783"
                              z3="-1.18765786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.20288729"
                              y3="-3.40633061"
                              z3="0.05785461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.20409987"
                              y3="-3.40537594"
                              z3="0.05565722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63620922"
                              y3="-2.65185208"
                              z3="0.50186379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57052949"
                              y3="0.17093614"
                              z3="1.06752716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63117458"
                              y3="0.03230949"
                              z3="2.15954311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.02126391"
                              y3="1.14572394"
                              z3="0.83267042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.1888473"
                              y3="-0.61409574"
                              z3="0.60709254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.56996121"
                              y3="0.168846"
                              z3="1.07082949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.02359711"
                              y3="1.14072474"
                              z3="0.82967664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.62866156"
                              y3="0.03805417"
                              z3="2.16395057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18678343"
                              y3="-0.62122927"
                              z3="0.61704225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00019339"
                              y3="-0.53267806"
                              z3="1.6846244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06043054"
                              y3="-0.62249784"
                              z3="2.29822089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05989943"
                              y3="-0.62204578"
                              z3="2.29868584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.3052,.2326;-.6724,.2636,-1.9209;.6729,.2636,-1.9207;-1.3707,.4549,-2.7318;1.3715,.4549,-2.7314;1.1126,-.1513,-.6614;-1.1123,-.1512,-.6618;-2.4563,-.0638,-.2398;-3.178,-1.244,.0211;-3.0663,1.1935,-.0826;-4.5066,-1.1446,.4384;-4.4052,1.2489,.3222;-5.1414,.0934,.5935;-5.0685,-2.0625,.6386;-4.8809,2.2275,.4418;2.4566,-.0646,-.2392;3.1772,-1.245,.0235;3.0675,1.1925,-.0832;4.5056,-1.146,.4415;4.4062,1.2474,.3222;5.1413,.0918,.5955;5.0667,-2.0641,.6432;4.8825,2.2258,.4408;2.512,-2.5796,-.1584;2.2892,2.4561,-.3423;2.1204,2.6137,-1.4197;-2.5135,-2.5788,-.1623;-2.142,-2.6934,-1.1924;-2.2868,2.4569,-.3395;-1.296,2.4042,.1353;-2.8204,3.3361,.0477;-2.1118,2.6127,-1.4162;2.8203,3.335,.0491;1.2959,2.402,.1265;1.636,-2.6526,.5077;2.138,-2.694,-1.1877;3.2029,-3.4063,.0579;-3.2041,-3.4054,.0557;-1.6362,-2.6519,.5019;-6.5705,.1709,1.0675;-6.6312,.0323,2.1595;-7.0213,1.1457,.8327;-7.1888,-.6141,.6071;6.57,.1688,1.0708;7.0236,1.1407,.8297;6.6287,.0381,2.164;7.1868,-.6212,.617;-.0002,-.5327,1.6846;-1.0604,-.6225,2.2982;1.0599,-.622,2.2987;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361374556674</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000414803828 0.000068340071 0.009912265172 0.001740519911</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00004052"
                              y3="-0.30467458"
                              z3="0.23275522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67237898"
                              y3="0.26432364"
                              z3="-1.92070009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67290905"
                              y3="0.26471904"
                              z3="-1.92032968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37065664"
                              y3="0.45572976"
                              z3="-2.73163546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37145831"
                              y3="0.45659652"
                              z3="-2.73089885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11259221"
                              y3="-0.15047345"
                              z3="-0.66110855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11236853"
                              y3="-0.15123435"
                              z3="-0.66188086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45637896"
                              y3="-0.06396862"
                              z3="-0.23991279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17780687"
                              y3="-1.24424912"
                              z3="0.02138733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.06661698"
                              y3="1.19316756"
                              z3="-0.08300523">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50639849"
                              y3="-1.14502028"
                              z3="0.43855718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.40551997"
                              y3="1.24844084"
                              z3="0.32166016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14151291"
                              y3="0.09292861"
                              z3="0.59321205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06810038"
                              y3="-2.063033"
                              z3="0.63899507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88141597"
                              y3="2.22692999"
                              z3="0.44102306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45654214"
                              y3="-0.06415603"
                              z3="-0.23900913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17672768"
                              y3="-1.24479098"
                              z3="0.02428453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.06802511"
                              y3="1.19263223"
                              z3="-0.08365107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50516621"
                              y3="-1.14613005"
                              z3="0.44203085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.40676909"
                              y3="1.24721882"
                              z3="0.32151832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14143906"
                              y3="0.09140448"
                              z3="0.59525451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06587019"
                              y3="-2.06436989"
                              z3="0.64409233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88355993"
                              y3="2.22542284"
                              z3="0.4396483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.51084552"
                              y3="-2.5791821"
                              z3="-0.15668215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29026794"
                              y3="2.45652487"
                              z3="-0.34304105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12051261"
                              y3="2.61346414"
                              z3="-1.42035708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.51289898"
                              y3="-2.57892876"
                              z3="-0.16134648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.14034955"
                              y3="-2.69338982"
                              z3="-1.19104173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.28735935"
                              y3="2.45668482"
                              z3="-0.34000927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.29650447"
                              y3="2.40402853"
                              z3="0.13464108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82093801"
                              y3="3.33580003"
                              z3="0.04744383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11251212"
                              y3="2.61269294"
                              z3="-1.41667508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82227595"
                              y3="3.33542676"
                              z3="0.04711812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.29741066"
                              y3="2.40341824"
                              z3="0.12674211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63656389"
                              y3="-2.65224647"
                              z3="0.511579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.13402434"
                              y3="-2.69287008"
                              z3="-1.18494975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.2020706"
                              y3="-3.40612403"
                              z3="0.05742746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.2034638"
                              y3="-3.4056016"
                              z3="0.0558858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63623399"
                              y3="-2.65182263"
                              z3="0.50359997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57075856"
                              y3="0.17004339"
                              z3="1.0667145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6324679"
                              y3="0.02514206"
                              z3="2.1578478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.01966897"
                              y3="1.14681975"
                              z3="0.83703834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.19005477"
                              y3="-0.61129565"
                              z3="0.60137273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57034371"
                              y3="0.16778519"
                              z3="1.06992124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.02160356"
                              y3="1.14254125"
                              z3="0.83605365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.63043369"
                              y3="0.02814191"
                              z3="2.16191187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.18846288"
                              y3="-0.61730927"
                              z3="0.60915313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0003757"
                              y3="-0.53138353"
                              z3="1.684883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06064909"
                              y3="-0.62155303"
                              z3="2.29838441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05968567"
                              y3="-0.62013757"
                              z3="2.29914912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.3047,.2328;-.6724,.2643,-1.9207;.6729,.2647,-1.9203;-1.3707,.4557,-2.7316;1.3715,.4566,-2.7309;1.1126,-.1505,-.6611;-1.1124,-.1512,-.6619;-2.4564,-.064,-.2399;-3.1778,-1.2442,.0214;-3.0666,1.1932,-.083;-4.5064,-1.145,.4386;-4.4055,1.2484,.3217;-5.1415,.0929,.5932;-5.0681,-2.063,.639;-4.8814,2.2269,.441;2.4565,-.0642,-.239;3.1767,-1.2448,.0243;3.068,1.1926,-.0837;4.5052,-1.1461,.442;4.4068,1.2472,.3215;5.1414,.0914,.5953;5.0659,-2.0644,.6441;4.8836,2.2254,.4396;2.5108,-2.5792,-.1567;2.2903,2.4565,-.343;2.1205,2.6135,-1.4204;-2.5129,-2.5789,-.1613;-2.1403,-2.6934,-1.191;-2.2874,2.4567,-.34;-1.2965,2.404,.1346;-2.8209,3.3358,.0474;-2.1125,2.6127,-1.4167;2.8223,3.3354,.0471;1.2974,2.4034,.1267;1.6366,-2.6522,.5116;2.134,-2.6929,-1.1849;3.2021,-3.4061,.0574;-3.2035,-3.4056,.0559;-1.6362,-2.6518,.5036;-6.5708,.17,1.0667;-6.6325,.0251,2.1578;-7.0197,1.1468,.837;-7.1901,-.6113,.6014;6.5703,.1678,1.0699;7.0216,1.1425,.8361;6.6304,.0281,2.1619;7.1885,-.6173,.6092;-.0004,-.5314,1.6849;-1.0606,-.6216,2.2984;1.0597,-.6201,2.2991;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361374948025</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000459075512 0.000075699098 0.013398770856 0.002507473975</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00027138"
                              y3="-0.30311047"
                              z3="0.23263741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67220471"
                              y3="0.26598542"
                              z3="-1.92087053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67307519"
                              y3="0.26719849"
                              z3="-1.91997857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37026105"
                              y3="0.45752694"
                              z3="-2.73197892">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37176685"
                              y3="0.45984299"
                              z3="-2.73018338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253802"
                              y3="-0.14851036"
                              z3="-0.66088867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11241831"
                              y3="-0.15074052"
                              z3="-0.66252223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45646521"
                              y3="-0.06401328"
                              z3="-0.24068999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1770244"
                              y3="-1.24461153"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.06750901"
                              y3="1.1927775"
                              z3="-0.08461969">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50552064"
                              y3="-1.1459597"
                              z3="0.43931777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4063629"
                              y3="1.24742778"
                              z3="0.3203674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14146885"
                              y3="0.091679"
                              z3="0.59309203">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06650931"
                              y3="-2.06417693"
                              z3="0.64082476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88282571"
                              y3="2.22567855"
                              z3="0.43921385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45647426"
                              y3="-0.06324129"
                              z3="-0.23874748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17564099"
                              y3="-1.24448189"
                              z3="0.02505931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.06911959"
                              y3="1.19301266"
                              z3="-0.08393784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50415263"
                              y3="-1.14684649"
                              z3="0.44270136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.40796847"
                              y3="1.24652567"
                              z3="0.32118353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1415991"
                              y3="0.0901901"
                              z3="0.59533739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06404014"
                              y3="-2.06550522"
                              z3="0.64515817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88561534"
                              y3="2.2243456"
                              z3="0.43899046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50841293"
                              y3="-2.57829643"
                              z3="-0.15489496">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29248246"
                              y3="2.45756507"
                              z3="-0.34353801">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12255946"
                              y3="2.61433384"
                              z3="-1.42083348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.51110489"
                              y3="-2.57893296"
                              z3="-0.15947371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.13617094"
                              y3="-2.69311744"
                              z3="-1.18833929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.28923758"
                              y3="2.45672197"
                              z3="-0.34246837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.29748431"
                              y3="2.40422004"
                              z3="0.13022775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82248282"
                              y3="3.33539487"
                              z3="0.04647007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11662033"
                              y3="2.61347024"
                              z3="-1.41941185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8255254"
                              y3="3.33607006"
                              z3="0.04612745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.29970683"
                              y3="2.40564042"
                              z3="0.12660124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63683386"
                              y3="-2.65165512"
                              z3="0.51693466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12686535"
                              y3="-2.69031073"
                              z3="-1.18166013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.20009568"
                              y3="-3.40590663"
                              z3="0.05528877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.20164776"
                              y3="-3.40601433"
                              z3="0.05638377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63576448"
                              y3="-2.65126536"
                              z3="0.50730692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5707107"
                              y3="0.16792103"
                              z3="1.06671359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63311891"
                              y3="0.01479749"
                              z3="2.15661964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.01774986"
                              y3="1.14716136"
                              z3="0.84422873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.19124839"
                              y3="-0.60870223"
                              z3="0.59525482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57081844"
                              y3="0.16515281"
                              z3="1.06929573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.01961916"
                              y3="1.14306851"
                              z3="0.84447782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.63253812"
                              y3="0.01474314"
                              z3="2.15966127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.19016998"
                              y3="-0.6138886"
                              z3="0.60011386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00094248"
                              y3="-0.52880469"
                              z3="1.68492608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06135844"
                              y3="-0.61963203"
                              z3="2.29809448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05899468"
                              y3="-0.61664396"
                              z3="2.29960781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0003,-.3031,.2326;-.6722,.266,-1.9209;.6731,.2672,-1.92;-1.3703,.4575,-2.732;1.3718,.4598,-2.7302;1.1125,-.1485,-.6609;-1.1124,-.1507,-.6625;-2.4565,-.064,-.2407;-3.177,-1.2446,.0219;-3.0675,1.1928,-.0846;-4.5055,-1.146,.4393;-4.4064,1.2474,.3204;-5.1415,.0917,.5931;-5.0665,-2.0642,.6408;-4.8828,2.2257,.4392;2.4565,-.0632,-.2387;3.1756,-1.2445,.0251;3.0691,1.193,-.0839;4.5042,-1.1468,.4427;4.408,1.2465,.3212;5.1416,.0902,.5953;5.064,-2.0655,.6452;4.8856,2.2243,.439;2.5084,-2.5783,-.1549;2.2925,2.4576,-.3435;2.1226,2.6143,-1.4208;-2.5111,-2.5789,-.1595;-2.1362,-2.6931,-1.1883;-2.2892,2.4567,-.3425;-1.2975,2.4042,.1302;-2.8225,3.3354,.0465;-2.1166,2.6135,-1.4194;2.8255,3.3361,.0461;1.2997,2.4056,.1266;1.6368,-2.6517,.5169;2.1269,-2.6903,-1.1817;3.2001,-3.4059,.0553;-3.2016,-3.406,.0564;-1.6358,-2.6513,.5073;-6.5707,.1679,1.0667;-6.6331,.0148,2.1566;-7.0177,1.1472,.8442;-7.1912,-.6087,.5953;6.5708,.1652,1.0693;7.0196,1.1431,.8445;6.6325,.0147,2.1597;7.1902,-.6139,.6001;-.0009,-.5288,1.6849;-1.0614,-.6196,2.2981;1.059,-.6166,2.2996;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361375580808</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000334016426 0.000066589073 0.019876479529 0.003608012189</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00037715"
                              y3="-0.29996793"
                              z3="0.23354141">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67212462"
                              y3="0.2675835"
                              z3="-1.92041848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67316496"
                              y3="0.26941885"
                              z3="-1.9192338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37008423"
                              y3="0.45838977"
                              z3="-2.7317834">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37193408"
                              y3="0.46199016"
                              z3="-2.72944719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11247647"
                              y3="-0.14566606"
                              z3="-0.65991545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11237515"
                              y3="-0.14901753"
                              z3="-0.66201585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45661396"
                              y3="-0.06350268"
                              z3="-0.2406796">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17588919"
                              y3="-1.24475733"
                              z3="0.02275568">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.06910607"
                              y3="1.19265657"
                              z3="-0.08580877">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50452895"
                              y3="-1.14726417"
                              z3="0.43978702">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.40814537"
                              y3="1.24611179"
                              z3="0.31883269">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14195866"
                              y3="0.0898042"
                              z3="0.59231847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06450789"
                              y3="-2.06592196"
                              z3="0.64203992">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88568813"
                              y3="2.2239149"
                              z3="0.43686273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45657308"
                              y3="-0.06197555"
                              z3="-0.23816564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17429453"
                              y3="-1.24406104"
                              z3="0.02624948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07094389"
                              y3="1.1934708"
                              z3="-0.08444902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50306269"
                              y3="-1.14793625"
                              z3="0.44324108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41008488"
                              y3="1.24543134"
                              z3="0.32010421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14227763"
                              y3="0.08835233"
                              z3="0.59466473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06180724"
                              y3="-2.06718351"
                              z3="0.64619555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88903164"
                              y3="2.22266751"
                              z3="0.43719845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50498224"
                              y3="-2.57699514"
                              z3="-0.15200595">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29573732"
                              y3="2.45891331"
                              z3="-0.34405555">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1240837"
                              y3="2.61492219"
                              z3="-1.42120752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50828115"
                              y3="-2.57841811"
                              z3="-0.1570646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.13128742"
                              y3="-2.69245998"
                              z3="-1.18521742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29220246"
                              y3="2.45729485"
                              z3="-0.34426565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30023443"
                              y3="2.40566209"
                              z3="0.12773948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82597548"
                              y3="3.33548952"
                              z3="0.04486272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12042303"
                              y3="2.61422225"
                              z3="-1.42126131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83083838"
                              y3="3.336976"
                              z3="0.04382183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30373841"
                              y3="2.40900033"
                              z3="0.12802974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63579417"
                              y3="-2.64951155"
                              z3="0.52298446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11919665"
                              y3="-2.6878929"
                              z3="-1.17734295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19642347"
                              y3="-3.40557431"
                              z3="0.05522347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19829181"
                              y3="-3.40619204"
                              z3="0.05785368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63398864"
                              y3="-2.64956705"
                              z3="0.51125603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5715968"
                              y3="0.1643879"
                              z3="1.06495985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.63585786"
                              y3="-0.00133366"
                              z3="2.15309254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.01580418"
                              y3="1.14740848"
                              z3="0.85292508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.19357427"
                              y3="-0.60533296"
                              z3="0.58362769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57209511"
                              y3="0.16122796"
                              z3="1.06712026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.01729665"
                              y3="1.14398716"
                              z3="0.85546422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.636342"
                              y3="-0.00513334"
                              z3="2.15525009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.19320028"
                              y3="-0.6090584"
                              z3="0.58526868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00123393"
                              y3="-0.52410242"
                              z3="1.68610027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06175382"
                              y3="-0.61519895"
                              z3="2.29906996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05865475"
                              y3="-0.61117555"
                              z3="2.30094846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0004,-.3,.2335;-.6721,.2676,-1.9204;.6732,.2694,-1.9192;-1.3701,.4584,-2.7318;1.3719,.462,-2.7294;1.1125,-.1457,-.6599;-1.1124,-.149,-.662;-2.4566,-.0635,-.2407;-3.1759,-1.2448,.0228;-3.0691,1.1927,-.0858;-4.5045,-1.1473,.4398;-4.4081,1.2461,.3188;-5.142,.0898,.5923;-5.0645,-2.0659,.642;-4.8857,2.2239,.4369;2.4566,-.062,-.2382;3.1743,-1.2441,.0262;3.0709,1.1935,-.0844;4.5031,-1.1479,.4432;4.4101,1.2454,.3201;5.1423,.0884,.5947;5.0618,-2.0672,.6462;4.889,2.2227,.4372;2.505,-2.577,-.152;2.2957,2.4589,-.3441;2.1241,2.6149,-1.4212;-2.5083,-2.5784,-.1571;-2.1313,-2.6925,-1.1852;-2.2922,2.4573,-.3443;-1.3002,2.4057,.1277;-2.826,3.3355,.0449;-2.1204,2.6142,-1.4213;2.8308,3.337,.0438;1.3037,2.409,.128;1.6358,-2.6495,.523;2.1192,-2.6879,-1.1773;3.1964,-3.4056,.0552;-3.1983,-3.4062,.0579;-1.634,-2.6496,.5113;-6.5716,.1644,1.065;-6.6359,-.0013,2.1531;-7.0158,1.1474,.8529;-7.1936,-.6053,.5836;6.5721,.1612,1.0671;7.0173,1.144,.8555;6.6363,-.0051,2.1553;7.1932,-.6091,.5853;-.0012,-.5241,1.6861;-1.0618,-.6152,2.2991;1.0587,-.6112,2.3009;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361376125700</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000566454796 0.000103271711 0.029165231478 0.005195767910</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00004845"
                              y3="-0.29599697"
                              z3="0.23579667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67209105"
                              y3="0.26904677"
                              z3="-1.91871254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6732353"
                              y3="0.26886626"
                              z3="-1.91837465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37028372"
                              y3="0.45877692"
                              z3="-2.73024677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37189563"
                              y3="0.45838788"
                              z3="-2.72955983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253552"
                              y3="-0.14477118"
                              z3="-0.6586004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214612"
                              y3="-0.14447371"
                              z3="-0.65916375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45676823"
                              y3="-0.06108918"
                              z3="-0.2387643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17431589"
                              y3="-1.24345411"
                              z3="0.0254368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07168607"
                              y3="1.19411741"
                              z3="-0.08601633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50345445"
                              y3="-1.14775944"
                              z3="0.44112852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41135321"
                              y3="1.24569773"
                              z3="0.31733176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14334971"
                              y3="0.08845406"
                              z3="0.59143371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06205478"
                              y3="-2.06714943"
                              z3="0.64404468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89074324"
                              y3="2.22282791"
                              z3="0.43377655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45699521"
                              y3="-0.06199769"
                              z3="-0.23760883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.173866"
                              y3="-1.24464026"
                              z3="0.02709265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07245266"
                              y3="1.19296444"
                              z3="-0.08480947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50292131"
                              y3="-1.14948695"
                              z3="0.44325769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41196938"
                              y3="1.24398585"
                              z3="0.3190132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14333486"
                              y3="0.08642579"
                              z3="0.59358339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06101191"
                              y3="-2.06911016"
                              z3="0.64650647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89178312"
                              y3="2.22090654"
                              z3="0.43546326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50322405"
                              y3="-2.57710863"
                              z3="-0.15037003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29826319"
                              y3="2.45900074"
                              z3="-0.34484623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13035298"
                              y3="2.6168657"
                              z3="-1.42228709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50423995"
                              y3="-2.57619915"
                              z3="-0.1521959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12349684"
                              y3="-2.68963405"
                              z3="-1.17906462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.2968708"
                              y3="2.45985294"
                              z3="-0.34565122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30341616"
                              y3="2.40901438"
                              z3="0.12318095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83048112"
                              y3="3.33720367"
                              z3="0.04557986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12869172"
                              y3="2.61783452"
                              z3="-1.42303274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83218625"
                              y3="3.33618644"
                              z3="0.04633806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30469089"
                              y3="2.40867248"
                              z3="0.12381004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63167777"
                              y3="-2.64699959"
                              z3="0.52178406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12119308"
                              y3="-2.6899308"
                              z3="-1.17682191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19278617"
                              y3="-3.4062056"
                              z3="0.06110676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19382372"
                              y3="-3.40498459"
                              z3="0.06040173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63196956"
                              y3="-2.64607012"
                              z3="0.51899419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5742298"
                              y3="0.16012947"
                              z3="1.0609638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.64340001"
                              y3="-0.03049889"
                              z3="2.14461296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.01262563"
                              y3="1.14999062"
                              z3="0.86962302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.19853653"
                              y3="-0.59512119"
                              z3="0.55985258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57397051"
                              y3="0.15769453"
                              z3="1.0639098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.0146531"
                              y3="1.14542174"
                              z3="0.86742197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.64178073"
                              y3="-0.02677217"
                              z3="2.14857948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.197065"
                              y3="-0.60161882"
                              z3="0.56777148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00043733"
                              y3="-0.5187065"
                              z3="1.68855563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06083565"
                              y3="-0.60710501"
                              z3="2.30214526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05963468"
                              y3="-0.60735725"
                              z3="2.30268145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.296,.2358;-.6721,.269,-1.9187;.6732,.2689,-1.9184;-1.3703,.4588,-2.7302;1.3719,.4584,-2.7296;1.1125,-.1448,-.6586;-1.1121,-.1445,-.6592;-2.4568,-.0611,-.2388;-3.1743,-1.2435,.0254;-3.0717,1.1941,-.086;-4.5035,-1.1478,.4411;-4.4114,1.2457,.3173;-5.1433,.0885,.5914;-5.0621,-2.0671,.644;-4.8907,2.2228,.4338;2.457,-.062,-.2376;3.1739,-1.2446,.0271;3.0725,1.193,-.0848;4.5029,-1.1495,.4433;4.412,1.244,.319;5.1433,.0864,.5936;5.061,-2.0691,.6465;4.8918,2.2209,.4355;2.5032,-2.5771,-.1504;2.2983,2.459,-.3448;2.1304,2.6169,-1.4223;-2.5042,-2.5762,-.1522;-2.1235,-2.6896,-1.1791;-2.2969,2.4599,-.3457;-1.3034,2.409,.1232;-2.8305,3.3372,.0456;-2.1287,2.6178,-1.423;2.8322,3.3362,.0463;1.3047,2.4087,.1238;1.6317,-2.647,.5218;2.1212,-2.6899,-1.1768;3.1928,-3.4062,.0611;-3.1938,-3.405,.0604;-1.632,-2.6461,.519;-6.5742,.1601,1.061;-6.6434,-.0305,2.1446;-7.0126,1.15,.8696;-7.1985,-.5951,.5599;6.574,.1577,1.0639;7.0147,1.1454,.8674;6.6418,-.0268,2.1486;7.1971,-.6016,.5678;-.0004,-.5187,1.6886;-1.0608,-.6071,2.3021;1.0596,-.6074,2.3027;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361378260478</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000314625160 0.000061243549 0.023223722602 0.003673771641</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00000538"
                              y3="-0.29266713"
                              z3="0.23729612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67205096"
                              y3="0.27144368"
                              z3="-1.91741354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67328508"
                              y3="0.2707607"
                              z3="-1.91724166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37027514"
                              y3="0.4609136"
                              z3="-2.72900418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37193727"
                              y3="0.45956112"
                              z3="-2.72862929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11251841"
                              y3="-0.14258805"
                              z3="-0.65736296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206511"
                              y3="-0.14137194"
                              z3="-0.65760887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45696739"
                              y3="-0.0598102"
                              z3="-0.23790462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1729641"
                              y3="-1.24306349"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07392997"
                              y3="1.19461375"
                              z3="-0.08654962">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50261957"
                              y3="-1.14902282"
                              z3="0.44118523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41401188"
                              y3="1.2444816"
                              z3="0.31560681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14453194"
                              y3="0.08632054"
                              z3="0.5899365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06001401"
                              y3="-2.06911241"
                              z3="0.64428003">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89499"
                              y3="2.22098267"
                              z3="0.43090283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45721994"
                              y3="-0.06124107"
                              z3="-0.23690195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17286683"
                              y3="-1.24471282"
                              z3="0.02788043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07419098"
                              y3="1.19299387"
                              z3="-0.08478928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50219952"
                              y3="-1.15099434"
                              z3="0.44326103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4140702"
                              y3="1.24256761"
                              z3="0.31830365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14421951"
                              y3="0.08427533"
                              z3="0.59271363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05932801"
                              y3="-2.07119321"
                              z3="0.64661604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89505346"
                              y3="2.21897427"
                              z3="0.4342916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50048033"
                              y3="-2.57643075"
                              z3="-0.14870096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30136886"
                              y3="2.45990801"
                              z3="-0.34472237">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13491802"
                              y3="2.61881202"
                              z3="-1.42223199">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50076614"
                              y3="-2.57496037"
                              z3="-0.14920219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11611944"
                              y3="-2.68745612"
                              z3="-1.17473003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30075038"
                              y3="2.46132272"
                              z3="-0.34641947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30707937"
                              y3="2.41172405"
                              z3="0.12206325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83533174"
                              y3="3.33801052"
                              z3="0.04496498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1331878"
                              y3="2.61957389"
                              z3="-1.42384538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83561504"
                              y3="3.33628702"
                              z3="0.04775958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30722265"
                              y3="2.41014687"
                              z3="0.12274946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62910269"
                              y3="-2.64490131"
                              z3="0.52378255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11796307"
                              y3="-2.68925"
                              z3="-1.17493591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18905603"
                              y3="-3.40630106"
                              z3="0.06291073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19010372"
                              y3="-3.40465791"
                              z3="0.06068405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63069895"
                              y3="-2.64401446"
                              z3="0.52498616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5759453"
                              y3="0.15635595"
                              z3="1.0581339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.64541844"
                              y3="-0.0285635"
                              z3="2.14216561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.01710732"
                              y3="1.14345201"
                              z3="0.86150381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.19760338"
                              y3="-0.60285841"
                              z3="0.56091306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57565931"
                              y3="0.15339235"
                              z3="1.06095238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.01185741"
                              y3="1.14628352"
                              z3="0.8803285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.64700121"
                              y3="-0.04999589"
                              z3="2.14216728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20066728"
                              y3="-0.59475385"
                              z3="0.54992164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00029458"
                              y3="-0.51423444"
                              z3="1.69021641">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0606823"
                              y3="-0.60181043"
                              z3="2.30394189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05983199"
                              y3="-0.60310834"
                              z3="2.3041714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2927,.2373;-.6721,.2714,-1.9174;.6733,.2708,-1.9172;-1.3703,.4609,-2.729;1.3719,.4596,-2.7286;1.1125,-.1426,-.6574;-1.1121,-.1414,-.6576;-2.457,-.0598,-.2379;-3.173,-1.2431,.0267;-3.0739,1.1946,-.0865;-4.5026,-1.149,.4412;-4.414,1.2445,.3156;-5.1445,.0863,.5899;-5.06,-2.0691,.6443;-4.895,2.221,.4309;2.4572,-.0612,-.2369;3.1729,-1.2447,.0279;3.0742,1.193,-.0848;4.5022,-1.151,.4433;4.4141,1.2426,.3183;5.1442,.0843,.5927;5.0593,-2.0712,.6466;4.8951,2.219,.4343;2.5005,-2.5764,-.1487;2.3014,2.4599,-.3447;2.1349,2.6188,-1.4222;-2.5008,-2.575,-.1492;-2.1161,-2.6875,-1.1747;-2.3008,2.4613,-.3464;-1.3071,2.4117,.1221;-2.8353,3.338,.045;-2.1332,2.6196,-1.4238;2.8356,3.3363,.0478;1.3072,2.4101,.1227;1.6291,-2.6449,.5238;2.118,-2.6892,-1.1749;3.1891,-3.4063,.0629;-3.1901,-3.4047,.0607;-1.6307,-2.644,.525;-6.5759,.1564,1.0581;-6.6454,-.0286,2.1422;-7.0171,1.1435,.8615;-7.1976,-.6029,.5609;6.5757,.1534,1.061;7.0119,1.1463,.8803;6.647,-.05,2.1422;7.2007,-.5948,.5499;-.0003,-.5142,1.6902;-1.0607,-.6018,2.3039;1.0598,-.6031,2.3042;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361378352412</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000402706165 0.000084445122 0.035716329070 0.004962519795</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00011335"
                              y3="-0.29051213"
                              z3="0.23840904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67214114"
                              y3="0.27236991"
                              z3="-1.91652231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6731977"
                              y3="0.27120323"
                              z3="-1.91661799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37046396"
                              y3="0.46152692"
                              z3="-2.72811495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3717641"
                              y3="0.45922243"
                              z3="-2.72827737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125002"
                              y3="-0.14166699"
                              z3="-0.65660694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11202704"
                              y3="-0.1396167"
                              z3="-0.65639393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45703607"
                              y3="-0.05890364"
                              z3="-0.23698908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17213127"
                              y3="-1.24269022"
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07510408"
                              y3="1.19500551"
                              z3="-0.08684376">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50189477"
                              y3="-1.14945451"
                              z3="0.44238028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41549914"
                              y3="1.24403437"
                              z3="0.31483711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14506552"
                              y3="0.08554088"
                              z3="0.58970057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05856598"
                              y3="-2.06982582"
                              z3="0.64624784">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89729986"
                              y3="2.22022277"
                              z3="0.42933105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45737345"
                              y3="-0.06099547"
                              z3="-0.23659042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17229356"
                              y3="-1.24481867"
                              z3="0.02871869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07528039"
                              y3="1.19289557"
                              z3="-0.08550998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50186578"
                              y3="-1.15177332"
                              z3="0.44344823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41539467"
                              y3="1.24177879"
                              z3="0.31695753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14485877"
                              y3="0.08315118"
                              z3="0.59173224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05842749"
                              y3="-2.07223444"
                              z3="0.64720037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89711011"
                              y3="2.21792551"
                              z3="0.43214684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49886798"
                              y3="-2.57618075"
                              z3="-0.14664393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3032425"
                              y3="2.4602139"
                              z3="-0.34587631">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13794027"
                              y3="2.61947357"
                              z3="-1.42350302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49859438"
                              y3="-2.57411499"
                              z3="-0.1457907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11174293"
                              y3="-2.68649046"
                              z3="-1.17049831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30295591"
                              y3="2.46224397"
                              z3="-0.34727921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30867822"
                              y3="2.41313402"
                              z3="0.11995078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83760549"
                              y3="3.33850989"
                              z3="0.04496063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1368937"
                              y3="2.62094961"
                              z3="-1.42487244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83751783"
                              y3="3.33623698"
                              z3="0.04730814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30863669"
                              y3="2.41082878"
                              z3="0.12063866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62762641"
                              y3="-2.64348203"
                              z3="0.52610728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11602414"
                              y3="-2.68952606"
                              z3="-1.17267655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18686874"
                              y3="-3.40639865"
                              z3="0.06543722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18770454"
                              y3="-3.4042956"
                              z3="0.06293685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62977268"
                              y3="-2.64231448"
                              z3="0.53010932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57744737"
                              y3="0.15359386"
                              z3="1.05527383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65244513"
                              y3="-0.06427982"
                              z3="2.13359546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.00968317"
                              y3="1.15047109"
                              z3="0.88655592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.20378845"
                              y3="-0.58560359"
                              z3="0.53242239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57672595"
                              y3="0.15144634"
                              z3="1.05879755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.01235463"
                              y3="1.14474246"
                              z3="0.88094954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.64937903"
                              y3="-0.05535125"
                              z3="2.13887446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20145002"
                              y3="-0.59447808"
                              z3="0.54490383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00000643"
                              y3="-0.51071231"
                              z3="1.69152186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06034287"
                              y3="-0.59731389"
                              z3="2.30547854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06020589"
                              y3="-0.59960429"
                              z3="2.30529523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0001,-.2905,.2384;-.6721,.2724,-1.9165;.6732,.2712,-1.9166;-1.3705,.4615,-2.7281;1.3718,.4592,-2.7283;1.1125,-.1417,-.6566;-1.112,-.1396,-.6564;-2.457,-.0589,-.237;-3.1721,-1.2427,.0284;-3.0751,1.195,-.0868;-4.5019,-1.1495,.4424;-4.4155,1.244,.3148;-5.1451,.0855,.5897;-5.0586,-2.0698,.6462;-4.8973,2.2202,.4293;2.4574,-.061,-.2366;3.1723,-1.2448,.0287;3.0753,1.1929,-.0855;4.5019,-1.1518,.4434;4.4154,1.2418,.317;5.1449,.0832,.5917;5.0584,-2.0722,.6472;4.8971,2.2179,.4321;2.4989,-2.5762,-.1466;2.3032,2.4602,-.3459;2.1379,2.6195,-1.4235;-2.4986,-2.5741,-.1458;-2.1117,-2.6865,-1.1705;-2.303,2.4622,-.3473;-1.3087,2.4131,.12;-2.8376,3.3385,.045;-2.1369,2.6209,-1.4249;2.8375,3.3362,.0473;1.3086,2.4108,.1206;1.6276,-2.6435,.5261;2.116,-2.6895,-1.1727;3.1869,-3.4064,.0654;-3.1877,-3.4043,.0629;-1.6298,-2.6423,.5301;-6.5774,.1536,1.0553;-6.6524,-.0643,2.1336;-7.0097,1.1505,.8866;-7.2038,-.5856,.5324;6.5767,.1514,1.0588;7.0124,1.1447,.8809;6.6494,-.0554,2.1389;7.2015,-.5945,.5449;0,-.5107,1.6915;-1.0603,-.5973,2.3055;1.0602,-.5996,2.3053;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361378681298</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000708070142 0.000106766230 0.017145348982 0.002418625424</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="144">0.000033299 0.000052539 0.000117959 0.000237161 0.000245543 0.000335720 0.000402148 0.000431638 0.000668771 0.000698885 0.001045448 0.001217413 0.002767178 0.003770428 0.003811449 0.005073895 0.005675387 0.006142740 0.006163087 0.006297482 0.007183600 0.007594486 0.008020604 0.008794110 0.012318689 0.013430407 0.015839333 0.020330624 0.024817897 0.027193755 0.027257526 0.031857189 0.031891483 0.032331951 0.032880719 0.033082904 0.034407895 0.037113739 0.037434962 0.041697176 0.042710918 0.042884509 0.044008626 0.045536048 0.049037373 0.058838758 0.061356662 0.061838810 0.062492108 0.062634545 0.066459151 0.071221542 0.074155732 0.075052048 0.076968540 0.079778121 0.086821704 0.094704387 0.095623700 0.095653169 0.096367660 0.098640348 0.103331352 0.103723548 0.105464507 0.106182545 0.106549897 0.107814321 0.108720648 0.111802997 0.116949942 0.117364072 0.117555276 0.123008878 0.128561332 0.130079714 0.148246687 0.153620664 0.153887045 0.163145348 0.174173922 0.180792581 0.183132560 0.208651952 0.210755058 0.232275958 0.237415922 0.237533005 0.244588038 0.252309360 0.264422910 0.265172327 0.279165363 0.305423658 0.314246959 0.315196027 0.325924739 0.337126245 0.344113828 0.356261726 0.454005888 0.475697335 0.518441954 0.547888732 0.550329748 0.551013395 0.575858283 0.622989521 0.679748643 0.718855446 0.719988318 0.735792739 0.769764307 0.799637838 0.801393719 0.826261156 0.826661881 0.831910179 0.832562369 0.832697230 0.832957575 0.848210089 0.857648297 0.864527353 0.866496548 0.875546723 0.884165696 0.885056173 0.892268582 0.920081635 0.956539863 0.984576037 1.019216100 1.053170608 1.069858074 1.098849423 1.100251887 1.107611836 1.180639312 1.287089679 1.287462513 1.298529440 1.299729134 1.521937413</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00005621"
                              y3="-0.29213196"
                              z3="0.23779099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67210631"
                              y3="0.27149821"
                              z3="-1.91698642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322197"
                              y3="0.27056066"
                              z3="-1.91695277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37038347"
                              y3="0.46089606"
                              z3="-2.72855279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37182558"
                              y3="0.45905379"
                              z3="-2.72845415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250735"
                              y3="-0.14267472"
                              z3="-0.65705265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206371"
                              y3="-0.14101937"
                              z3="-0.65705655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45696099"
                              y3="-0.05955018"
                              z3="-0.23740954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17271842"
                              y3="-1.24289197"
                              z3="0.02779174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07419792"
                              y3="1.19474709"
                              z3="-0.08675177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.5023884"
                              y3="-1.14894229"
                              z3="0.44204275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41441601"
                              y3="1.24450446"
                              z3="0.31518749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14469075"
                              y3="0.08636267"
                              z3="0.5898963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05959243"
                              y3="-2.06902901"
                              z3="0.64567871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89559738"
                              y3="2.22095026"
                              z3="0.43000604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45724081"
                              y3="-0.06131684"
                              z3="-0.23671659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17276954"
                              y3="-1.24480556"
                              z3="0.02844497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07435823"
                              y3="1.1928745"
                              z3="-0.08508304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50214365"
                              y3="-1.15111548"
                              z3="0.4435983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41432496"
                              y3="1.2424131"
                              z3="0.31781528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14437196"
                              y3="0.08414137"
                              z3="0.59244926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0591787"
                              y3="-2.07130304"
                              z3="0.64726652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89542843"
                              y3="2.21879915"
                              z3="0.43346138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50017323"
                              y3="-2.57649188"
                              z3="-0.14758045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30171893"
                              y3="2.45982821"
                              z3="-0.34540134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13728088"
                              y3="2.61955602"
                              z3="-1.42309896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.5001113"
                              y3="-2.57469311"
                              z3="-0.14706147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11461143"
                              y3="-2.68740956"
                              z3="-1.17220609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30129889"
                              y3="2.46154006"
                              z3="-0.34706471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30689713"
                              y3="2.41163136"
                              z3="0.11982026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83524197"
                              y3="3.33804063"
                              z3="0.04561379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13547731"
                              y3="2.62043161"
                              z3="-1.42466969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83511194"
                              y3="3.33599472"
                              z3="0.04869519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3067278"
                              y3="2.40956138"
                              z3="0.12019738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62847569"
                              y3="-2.64435744"
                              z3="0.52452324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11816012"
                              y3="-2.68991416"
                              z3="-1.17393259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18847643"
                              y3="-3.40636099"
                              z3="0.06488708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18940563"
                              y3="-3.40447169"
                              z3="0.06256857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63056495"
                              y3="-2.64332038"
                              z3="0.52780696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57663911"
                              y3="0.15569866"
                              z3="1.05653186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.64931182"
                              y3="-0.04713448"
                              z3="2.13707632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.01272516"
                              y3="1.14795005"
                              z3="0.87520367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.20090806"
                              y3="-0.5921444"
                              z3="0.54543085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5761316"
                              y3="0.15303199"
                              z3="1.05971571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.01027339"
                              y3="1.14748162"
                              z3="0.88532246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.64916005"
                              y3="-0.05745136"
                              z3="2.13889356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20193831"
                              y3="-0.59002207"
                              z3="0.54324019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00014443"
                              y3="-0.51299806"
                              z3="1.69080178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06049784"
                              y3="-0.60005892"
                              z3="2.304656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06002462"
                              y3="-0.60185538"
                              z3="2.30466876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0001,-.2921,.2378;-.6721,.2715,-1.917;.6732,.2706,-1.917;-1.3704,.4609,-2.7286;1.3718,.4591,-2.7285;1.1125,-.1427,-.6571;-1.1121,-.141,-.6571;-2.457,-.0596,-.2374;-3.1727,-1.2429,.0278;-3.0742,1.1947,-.0868;-4.5024,-1.1489,.442;-4.4144,1.2445,.3152;-5.1447,.0864,.5899;-5.0596,-2.069,.6457;-4.8956,2.221,.43;2.4572,-.0613,-.2367;3.1728,-1.2448,.0284;3.0744,1.1929,-.0851;4.5021,-1.1511,.4436;4.4143,1.2424,.3178;5.1444,.0841,.5924;5.0592,-2.0713,.6473;4.8954,2.2188,.4335;2.5002,-2.5765,-.1476;2.3017,2.4598,-.3454;2.1373,2.6196,-1.4231;-2.5001,-2.5747,-.1471;-2.1146,-2.6874,-1.1722;-2.3013,2.4615,-.3471;-1.3069,2.4116,.1198;-2.8352,3.338,.0456;-2.1355,2.6204,-1.4247;2.8351,3.336,.0487;1.3067,2.4096,.1202;1.6285,-2.6444,.5245;2.1182,-2.6899,-1.1739;3.1885,-3.4064,.0649;-3.1894,-3.4045,.0626;-1.6306,-2.6433,.5278;-6.5766,.1557,1.0565;-6.6493,-.0471,2.1371;-7.0127,1.148,.8752;-7.2009,-.5921,.5454;6.5761,.153,1.0597;7.0103,1.1475,.8853;6.6492,-.0575,2.1389;7.2019,-.59,.5432;-.0001,-.513,1.6908;-1.0605,-.6001,2.3047;1.06,-.6019,2.3047;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361378936480</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000332112602 0.000062111748 0.017890236438 0.003508111616</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.00001994"
                              y3="-0.29237157"
                              z3="0.23781793">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67212768"
                              y3="0.27062081"
                              z3="-1.91710962">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6731896"
                              y3="0.26987517"
                              z3="-1.91699697">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37038419"
                              y3="0.45987563"
                              z3="-2.72871059">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37179251"
                              y3="0.45842606"
                              z3="-2.72845859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249278"
                              y3="-0.14314252"
                              z3="-0.65702408">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11210281"
                              y3="-0.14184156"
                              z3="-0.65717039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45691992"
                              y3="-0.05985977"
                              z3="-0.2374082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-3.17285454"
                              y3="-1.24297439"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07385266"
                              y3="1.19456693"
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50238934"
                              y3="-1.14858046"
                              z3="0.44289203">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41405294"
                              y3="1.24476672"
                              z3="0.31483817">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14449104"
                              y3="0.08694362"
                              z3="0.59011386">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05972571"
                              y3="-2.06843564"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89498566"
                              y3="2.22135203"
                              z3="0.42934851">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45715785"
                              y3="-0.06138862"
                              z3="-0.23660009">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17280141"
                              y3="-1.24472031"
                              z3="0.02928031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07408133"
                              y3="1.19288656"
                              z3="-0.08549134">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.5020381"
                              y3="-1.15067615"
                              z3="0.44453434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41404616"
                              y3="1.242769"
                              z3="0.3175756">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1441632"
                              y3="0.08476571"
                              z3="0.59278201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05914535"
                              y3="-2.07067331"
                              z3="0.64885549">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89497822"
                              y3="2.21926362"
                              z3="0.43291908">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50032343"
                              y3="-2.57654104"
                              z3="-0.14605406">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30136306"
                              y3="2.45966323"
                              z3="-0.34641101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13779639"
                              y3="2.61935929"
                              z3="-1.424246">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50043345"
                              y3="-2.57494848"
                              z3="-0.14552098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11506301"
                              y3="-2.68831072"
                              z3="-1.17059941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30073748"
                              y3="2.461116"
                              z3="-0.34806958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30612301"
                              y3="2.41099151"
                              z3="0.11834732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8342664"
                              y3="3.33778707"
                              z3="0.04479113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13541456"
                              y3="2.61987582"
                              z3="-1.42577326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83428044"
                              y3="3.33595796"
                              z3="0.04806699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30600791"
                              y3="2.40919516"
                              z3="0.11837645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62875462"
                              y3="-2.64421122"
                              z3="0.52622533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11811292"
                              y3="-2.69043498"
                              z3="-1.17229266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1887643"
                              y3="-3.40622668"
                              z3="0.06664163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18977962"
                              y3="-3.40451015"
                              z3="0.06467709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63086819"
                              y3="-2.64328296"
                              z3="0.52929572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57671899"
                              y3="0.15626456"
                              z3="1.05582421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65193442"
                              y3="-0.06236829"
                              z3="2.13331553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.00794926"
                              y3="1.15326113"
                              z3="0.88816815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.20378052"
                              y3="-0.58125226"
                              z3="0.53266325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57627053"
                              y3="0.15346698"
                              z3="1.05897139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.00487693"
                              y3="1.15325748"
                              z3="0.90050037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65227703"
                              y3="-0.07534159"
                              z3="2.13447246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20520745"
                              y3="-0.57756805"
                              z3="0.52856182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0002175"
                              y3="-0.51243983"
                              z3="1.69093739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06058242"
                              y3="-0.59937957"
                              z3="2.30478365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05994345"
                              y3="-0.60074457"
                              z3="2.30491874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2924,.2378;-.6721,.2706,-1.9171;.6732,.2699,-1.917;-1.3704,.4599,-2.7287;1.3718,.4584,-2.7285;1.1125,-.1431,-.657;-1.1121,-.1418,-.6572;-2.4569,-.0599,-.2374;-3.1729,-1.243,.0286;-3.0739,1.1946,-.0873;-4.5024,-1.1486,.4429;-4.4141,1.2448,.3148;-5.1445,.0869,.5901;-5.0597,-2.0684,.6472;-4.895,2.2214,.4293;2.4572,-.0614,-.2366;3.1728,-1.2447,.0293;3.0741,1.1929,-.0855;4.502,-1.1507,.4445;4.414,1.2428,.3176;5.1442,.0848,.5928;5.0591,-2.0707,.6489;4.895,2.2193,.4329;2.5003,-2.5765,-.1461;2.3014,2.4597,-.3464;2.1378,2.6194,-1.4242;-2.5004,-2.5749,-.1455;-2.1151,-2.6883,-1.1706;-2.3007,2.4611,-.3481;-1.3061,2.411,.1183;-2.8343,3.3378,.0448;-2.1354,2.6199,-1.4258;2.8343,3.336,.0481;1.306,2.4092,.1184;1.6288,-2.6442,.5262;2.1181,-2.6904,-1.1723;3.1888,-3.4062,.0666;-3.1898,-3.4045,.0647;-1.6309,-2.6433,.5293;-6.5767,.1563,1.0558;-6.6519,-.0624,2.1333;-7.0079,1.1533,.8882;-7.2038,-.5813,.5327;6.5763,.1535,1.059;7.0049,1.1533,.9005;6.6523,-.0753,2.1345;7.2052,-.5776,.5286;-.0002,-.5124,1.6909;-1.0606,-.5994,2.3048;1.0599,-.6007,2.3049;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361379670961</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000157609109 0.000034776238 0.023748284508 0.005035871060</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="144">0.000007812 0.000037272 0.000118219 0.000238710 0.000346556 0.000380078 0.000422859 0.000530110 0.000673856 0.000735119 0.001049127 0.001281645 0.002786883 0.003782320 0.003862996 0.005063126 0.005676867 0.006144331 0.006164918 0.006328926 0.007188563 0.007617202 0.008037003 0.008794745 0.012317686 0.013462679 0.015847502 0.020349744 0.024823074 0.027194690 0.027285888 0.031888941 0.032017099 0.032333634 0.032886946 0.033086234 0.034446084 0.037427514 0.037814265 0.041696304 0.042663965 0.042912602 0.044108715 0.045528706 0.049192961 0.058861051 0.061838752 0.061885493 0.062518097 0.062677697 0.066378089 0.071243582 0.074181527 0.075190699 0.077087849 0.080784259 0.086991250 0.095618282 0.095640352 0.095701585 0.096562933 0.099615855 0.103611347 0.103806167 0.105672644 0.106548471 0.106896124 0.108705922 0.108799290 0.116927105 0.117361526 0.117428118 0.119717253 0.128542334 0.129056832 0.147173501 0.153563613 0.153949360 0.162580607 0.164469681 0.180689183 0.182890781 0.199452456 0.208747853 0.212969455 0.231735999 0.237527862 0.237571517 0.246371023 0.264380467 0.264737227 0.279092597 0.283890396 0.306969955 0.314250850 0.315425172 0.334732734 0.343808062 0.355378506 0.379710124 0.475061119 0.514183772 0.529812507 0.549099911 0.550187248 0.553842804 0.582785115 0.656686969 0.678124333 0.719621515 0.721717239 0.770294190 0.772263422 0.800349117 0.802659632 0.826734846 0.826794116 0.832079346 0.832717668 0.832896802 0.836937545 0.852263868 0.858166335 0.866236456 0.868087915 0.882610997 0.882944508 0.892965506 0.897397419 0.920599908 0.982994907 0.990802696 1.021577356 1.061438431 1.073633058 1.098928029 1.100164847 1.112765882 1.180618670 1.287415927 1.287561050 1.298460029 1.300623291 1.521789525</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00009402"
                              y3="-0.29307432"
                              z3="0.2375439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67213902"
                              y3="0.26890388"
                              z3="-1.91765993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6731673"
                              y3="0.26883269"
                              z3="-1.91726058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37031029"
                              y3="0.45787482"
                              z3="-2.72936121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37180542"
                              y3="0.4577566"
                              z3="-2.72855263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11247066"
                              y3="-0.14375315"
                              z3="-0.65713262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11218335"
                              y3="-0.14367986"
                              z3="-0.65779915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4568593"
                              y3="-0.06066354"
                              z3="-0.2377734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17328611"
                              y3="-1.24331224"
                              z3="0.02920791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07301143"
                              y3="1.19407422"
                              z3="-0.08802642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50249959"
                              y3="-1.14802755"
                              z3="0.44401165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41306715"
                              y3="1.24517955"
                              z3="0.3146436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14394999"
                              y3="0.08795356"
                              z3="0.59074575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06019877"
                              y3="-2.067444"
                              z3="0.64926669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89336056"
                              y3="2.22206795"
                              z3="0.42901689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45700646"
                              y3="-0.06139195"
                              z3="-0.23651042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17283854"
                              y3="-1.24443801"
                              z3="0.0305091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07361652"
                              y3="1.1930485"
                              z3="-0.08619682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50184881"
                              y3="-1.1497932"
                              z3="0.44604959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41351334"
                              y3="1.24350891"
                              z3="0.31722951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1437507"
                              y3="0.08592826"
                              z3="0.59344192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0590682"
                              y3="-2.0694839"
                              z3="0.65141053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89415345"
                              y3="2.22018213"
                              z3="0.43211483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50060374"
                              y3="-2.57649326"
                              z3="-0.14368356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30066381"
                              y3="2.45949322"
                              z3="-0.34793865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13594016"
                              y3="2.61780129"
                              z3="-1.42578396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50148857"
                              y3="-2.57566854"
                              z3="-0.14417031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11704225"
                              y3="-2.69009258"
                              z3="-1.1694368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.2993043"
                              y3="2.46011946"
                              z3="-0.34943048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30509153"
                              y3="2.41007617"
                              z3="0.11786707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83283891"
                              y3="3.33730492"
                              z3="0.04226346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13302612"
                              y3="2.61783909"
                              z3="-1.42713794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83399663"
                              y3="3.33632269"
                              z3="0.0448258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3058142"
                              y3="2.40957813"
                              z3="0.1179571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63002007"
                              y3="-2.64435371"
                              z3="0.52987085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11680518"
                              y3="-2.69060433"
                              z3="-1.16933568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18965625"
                              y3="-3.40588708"
                              z3="0.06812436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19094379"
                              y3="-3.40477541"
                              z3="0.06733349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63146214"
                              y3="-2.64373312"
                              z3="0.53000437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57646037"
                              y3="0.1575269"
                              z3="1.05544352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6554958"
                              y3="-0.08611658"
                              z3="2.12786546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9998113"
                              y3="1.16191899"
                              z3="0.9097354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.20820094"
                              y3="-0.56324029"
                              z3="0.51347374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57626048"
                              y3="0.1545764"
                              z3="1.05834154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.99757438"
                              y3="1.16088382"
                              z3="0.92064299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65622974"
                              y3="-0.09781228"
                              z3="2.12860399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20923717"
                              y3="-0.56042471"
                              z3="0.51022832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00049227"
                              y3="-0.51203659"
                              z3="1.69082027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06091533"
                              y3="-0.5992191"
                              z3="2.30452871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05962156"
                              y3="-0.5991495"
                              z3="2.30512003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2931,.2375;-.6721,.2689,-1.9177;.6732,.2688,-1.9173;-1.3703,.4579,-2.7294;1.3718,.4578,-2.7286;1.1125,-.1438,-.6571;-1.1122,-.1437,-.6578;-2.4569,-.0607,-.2378;-3.1733,-1.2433,.0292;-3.073,1.1941,-.088;-4.5025,-1.148,.444;-4.4131,1.2452,.3146;-5.1439,.088,.5907;-5.0602,-2.0674,.6493;-4.8934,2.2221,.429;2.457,-.0614,-.2365;3.1728,-1.2444,.0305;3.0736,1.193,-.0862;4.5018,-1.1498,.446;4.4135,1.2435,.3172;5.1438,.0859,.5934;5.0591,-2.0695,.6514;4.8942,2.2202,.4321;2.5006,-2.5765,-.1437;2.3007,2.4595,-.3479;2.1359,2.6178,-1.4258;-2.5015,-2.5757,-.1442;-2.117,-2.6901,-1.1694;-2.2993,2.4601,-.3494;-1.3051,2.4101,.1179;-2.8328,3.3373,.0423;-2.133,2.6178,-1.4271;2.834,3.3363,.0448;1.3058,2.4096,.118;1.63,-2.6444,.5299;2.1168,-2.6906,-1.1693;3.1897,-3.4059,.0681;-3.1909,-3.4048,.0673;-1.6315,-2.6437,.53;-6.5765,.1575,1.0554;-6.6555,-.0861,2.1279;-6.9998,1.1619,.9097;-7.2082,-.5632,.5135;6.5763,.1546,1.0583;6.9976,1.1609,.9206;6.6562,-.0978,2.1286;7.2092,-.5604,.5102;-.0005,-.512,1.6908;-1.0609,-.5992,2.3045;1.0596,-.5991,2.3051;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361379366012</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000767171559 0.000158552186 0.011515282495 0.001678992736</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00020964"
                              y3="-0.29397637"
                              z3="0.23693805">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67212117"
                              y3="0.26865869"
                              z3="-1.91813846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67317842"
                              y3="0.26927657"
                              z3="-1.91743041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37019717"
                              y3="0.45792779"
                              z3="-2.72981162">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37187138"
                              y3="0.45918001"
                              z3="-2.7283971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.112457"
                              y3="-0.14371557"
                              z3="-0.65742041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11224755"
                              y3="-0.14488683"
                              z3="-0.65864249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45683686"
                              y3="-0.06136619"
                              z3="-0.23840027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17365615"
                              y3="-1.24373646"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07242129"
                              y3="1.19360953"
                              z3="-0.08811684">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50276207"
                              y3="-1.14803712"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41229848"
                              y3="1.24515004"
                              z3="0.31487534">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14361238"
                              y3="0.08812618"
                              z3="0.59084011">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06077471"
                              y3="-2.0672913"
                              z3="0.64859189">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89216"
                              y3="2.22219284"
                              z3="0.4296415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45689594"
                              y3="-0.06124902"
                              z3="-0.23659556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17283436"
                              y3="-1.24421929"
                              z3="0.03040335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07334584"
                              y3="1.19325149"
                              z3="-0.08608492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50176067"
                              y3="-1.14942831"
                              z3="0.44617451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41314946"
                              y3="1.24384487"
                              z3="0.31755164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14347928"
                              y3="0.08633713"
                              z3="0.59380606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05905318"
                              y3="-2.06906175"
                              z3="0.65153105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89364547"
                              y3="2.22055634"
                              z3="0.4326045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50079246"
                              y3="-2.57632721"
                              z3="-0.14384209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.300205"
                              y3="2.45959511"
                              z3="-0.34765354">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13355622"
                              y3="2.61693152"
                              z3="-1.4253536">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50245154"
                              y3="-2.57630814"
                              z3="-0.14554617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11880264"
                              y3="-2.69082717"
                              z3="-1.17109421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29819265"
                              y3="2.4593917"
                              z3="-0.34916113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30472215"
                              y3="2.40948779"
                              z3="0.11977506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83221025"
                              y3="3.33686613"
                              z3="0.04123299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1301239"
                              y3="2.61640963"
                              z3="-1.42670253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83438381"
                              y3="3.33673425"
                              z3="0.04336685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30616465"
                              y3="2.41020322"
                              z3="0.12004779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6313007"
                              y3="-2.64499403"
                              z3="0.53108691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11519962"
                              y3="-2.68964034"
                              z3="-1.16894786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19046722"
                              y3="-3.40566689"
                              z3="0.0661571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19203952"
                              y3="-3.40517432"
                              z3="0.06641089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63200252"
                              y3="-2.6447228"
                              z3="0.52801962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57573368"
                              y3="0.15854545"
                              z3="1.05652916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65300401"
                              y3="-0.07460129"
                              z3="2.13055131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.00174854"
                              y3="1.15970148"
                              z3="0.90210526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2060984"
                              y3="-0.56825355"
                              z3="0.52286835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57586546"
                              y3="0.15516997"
                              z3="1.05901675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.9972424"
                              y3="1.16115216"
                              z3="0.92092929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65561537"
                              y3="-0.09651515"
                              z3="2.12921409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20885876"
                              y3="-0.55998843"
                              z3="0.51164521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0007815"
                              y3="-0.51322578"
                              z3="1.69017662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06125742"
                              y3="-0.60126065"
                              z3="2.30367143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05927311"
                              y3="-0.59974255"
                              z3="2.3047315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.294,.2369;-.6721,.2687,-1.9181;.6732,.2693,-1.9174;-1.3702,.4579,-2.7298;1.3719,.4592,-2.7284;1.1125,-.1437,-.6574;-1.1122,-.1449,-.6586;-2.4568,-.0614,-.2384;-3.1737,-1.2437,.0284;-3.0724,1.1936,-.0881;-4.5028,-1.148,.4435;-4.4123,1.2452,.3149;-5.1436,.0881,.5908;-5.0608,-2.0673,.6486;-4.8922,2.2222,.4296;2.4569,-.0612,-.2366;3.1728,-1.2442,.0304;3.0733,1.1933,-.0861;4.5018,-1.1494,.4462;4.4131,1.2438,.3176;5.1435,.0863,.5938;5.0591,-2.0691,.6515;4.8936,2.2206,.4326;2.5008,-2.5763,-.1438;2.3002,2.4596,-.3477;2.1336,2.6169,-1.4254;-2.5025,-2.5763,-.1455;-2.1188,-2.6908,-1.1711;-2.2982,2.4594,-.3492;-1.3047,2.4095,.1198;-2.8322,3.3369,.0412;-2.1301,2.6164,-1.4267;2.8344,3.3367,.0434;1.3062,2.4102,.12;1.6313,-2.645,.5311;2.1152,-2.6896,-1.1689;3.1905,-3.4057,.0662;-3.192,-3.4052,.0664;-1.632,-2.6447,.528;-6.5757,.1585,1.0565;-6.653,-.0746,2.1306;-7.0017,1.1597,.9021;-7.2061,-.5683,.5229;6.5759,.1552,1.059;6.9972,1.1612,.9209;6.6556,-.0965,2.1292;7.2089,-.56,.5116;-.0008,-.5132,1.6902;-1.0613,-.6013,2.3037;1.0593,-.5997,2.3047;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361379973135</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000791582083 0.000082279649 0.016500653724 0.002369889587</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.0001163"
                              y3="-0.29433736"
                              z3="0.23688021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67211158"
                              y3="0.26839178"
                              z3="-1.91817764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67319986"
                              y3="0.26848956"
                              z3="-1.91770447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37025958"
                              y3="0.45750982"
                              z3="-2.72986546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37186533"
                              y3="0.45770315"
                              z3="-2.728912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248991"
                              y3="-0.14429571"
                              z3="-0.65763755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11218898"
                              y3="-0.14451326"
                              z3="-0.6584377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45681702"
                              y3="-0.0610644"
                              z3="-0.23822734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1738117"
                              y3="-1.24346804"
                              z3="0.02799231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.0722906"
                              y3="1.19394421"
                              z3="-0.08750383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50292314"
                              y3="-1.14776904"
                              z3="0.44322287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41217029"
                              y3="1.24549255"
                              z3="0.31554021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.1436097"
                              y3="0.08843052"
                              z3="0.5911176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06106938"
                              y3="-2.06704893"
                              z3="0.64786674">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89194874"
                              y3="2.22256065"
                              z3="0.43062114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45696354"
                              y3="-0.0616039"
                              z3="-0.23682917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17323519"
                              y3="-1.24441896"
                              z3="0.02968974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07305982"
                              y3="1.1930756"
                              z3="-0.08586216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50219991"
                              y3="-1.14940455"
                              z3="0.44551776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4128096"
                              y3="1.2439181"
                              z3="0.31779139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14350104"
                              y3="0.0864749"
                              z3="0.59368925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05977361"
                              y3="-2.06897612"
                              z3="0.65042858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89305998"
                              y3="2.22073731"
                              z3="0.43310261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50164607"
                              y3="-2.57669765"
                              z3="-0.14531867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29957421"
                              y3="2.45927106"
                              z3="-0.34720282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13323434"
                              y3="2.61696603"
                              z3="-1.42489551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50283632"
                              y3="-2.57608591"
                              z3="-0.14675247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12006849"
                              y3="-2.69048335"
                              z3="-1.17268448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29798416"
                              y3="2.45972342"
                              z3="-0.34840142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30424986"
                              y3="2.40946709"
                              z3="0.11989935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83163211"
                              y3="3.33714372"
                              z3="0.04261415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13053324"
                              y3="2.61714408"
                              z3="-1.42597321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83329263"
                              y3="3.33639887"
                              z3="0.04439395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30538521"
                              y3="2.40939631"
                              z3="0.12013324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63104017"
                              y3="-2.64535972"
                              z3="0.52815104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11796493"
                              y3="-2.69039999"
                              z3="-1.1710651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19107952"
                              y3="-3.40589707"
                              z3="0.0660642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19236939"
                              y3="-3.40493559"
                              z3="0.06557934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.6318177"
                              y3="-2.64472764"
                              z3="0.52610393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57561379"
                              y3="0.15889764"
                              z3="1.05726726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65210241"
                              y3="-0.07149677"
                              z3="2.13239044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.00246513"
                              y3="1.15968141"
                              z3="0.90030904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.20575661"
                              y3="-0.57019275"
                              z3="0.52564328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57550134"
                              y3="0.15603177"
                              z3="1.06003139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="7.00126654"
                              y3="1.15784642"
                              z3="0.90831048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65253958"
                              y3="-0.0800145"
                              z3="2.1336311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20626662"
                              y3="-0.56936883"
                              z3="0.52452554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00057137"
                              y3="-0.51434613"
                              z3="1.69001404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06100949"
                              y3="-0.6020468"
                              z3="2.30362702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05950771"
                              y3="-0.60165967"
                              z3="2.30435356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2943,.2369;-.6721,.2684,-1.9182;.6732,.2685,-1.9177;-1.3703,.4575,-2.7299;1.3719,.4577,-2.7289;1.1125,-.1443,-.6576;-1.1122,-.1445,-.6584;-2.4568,-.0611,-.2382;-3.1738,-1.2435,.028;-3.0723,1.1939,-.0875;-4.5029,-1.1478,.4432;-4.4122,1.2455,.3155;-5.1436,.0884,.5911;-5.0611,-2.067,.6479;-4.8919,2.2226,.4306;2.457,-.0616,-.2368;3.1732,-1.2444,.0297;3.0731,1.1931,-.0859;4.5022,-1.1494,.4455;4.4128,1.2439,.3178;5.1435,.0865,.5937;5.0598,-2.069,.6504;4.8931,2.2207,.4331;2.5016,-2.5767,-.1453;2.2996,2.4593,-.3472;2.1332,2.617,-1.4249;-2.5028,-2.5761,-.1468;-2.1201,-2.6905,-1.1727;-2.298,2.4597,-.3484;-1.3042,2.4095,.1199;-2.8316,3.3371,.0426;-2.1305,2.6171,-1.426;2.8333,3.3364,.0444;1.3054,2.4094,.1201;1.631,-2.6454,.5282;2.118,-2.6904,-1.1711;3.1911,-3.4059,.0661;-3.1924,-3.4049,.0656;-1.6318,-2.6447,.5261;-6.5756,.1589,1.0573;-6.6521,-.0715,2.1324;-7.0025,1.1597,.9003;-7.2058,-.5702,.5256;6.5755,.156,1.06;7.0013,1.1578,.9083;6.6525,-.08,2.1336;7.2063,-.5694,.5245;-.0006,-.5143,1.69;-1.061,-.602,2.3036;1.0595,-.6017,2.3044;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361380043991</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000279084500 0.000037900104 0.013660369248 0.002330397562</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="144">0.000034943 0.000095107 0.000118975 0.000240559 0.000313133 0.000385141 0.000438413 0.000658978 0.000719378 0.000870264 0.001068823 0.001232004 0.002920454 0.003769918 0.003854435 0.005102814 0.005678902 0.006146433 0.006161612 0.006405699 0.007196095 0.007583298 0.008020260 0.008818704 0.012317869 0.013503872 0.015848553 0.020545037 0.024851974 0.027193493 0.027255892 0.031842789 0.031909352 0.032335208 0.032894766 0.033164072 0.034473079 0.037387815 0.039105669 0.041712770 0.042764800 0.043100285 0.044244263 0.045554058 0.049138558 0.058943872 0.061791681 0.061883325 0.062515308 0.062683123 0.066699144 0.071236421 0.074209611 0.075279768 0.077217619 0.080517722 0.087077387 0.095584816 0.095637138 0.095784742 0.096400176 0.099828443 0.103592915 0.103837888 0.105690703 0.106557847 0.106972934 0.108679270 0.108792035 0.116963458 0.117371426 0.117498077 0.119975461 0.128217088 0.129384404 0.147495798 0.153700566 0.154175072 0.163024091 0.166707437 0.181275825 0.183066975 0.207528389 0.208895851 0.214879088 0.232019726 0.237533606 0.237684724 0.245154295 0.264310596 0.265852441 0.279191504 0.287027059 0.308723945 0.314179025 0.318115009 0.335258958 0.344227043 0.361942561 0.387059419 0.476345948 0.518291352 0.546939314 0.549870209 0.551958455 0.570383249 0.591506520 0.663975693 0.695824296 0.719819489 0.723308655 0.779122705 0.797057268 0.800432869 0.812253548 0.826791303 0.828115056 0.831870788 0.832496950 0.833370454 0.836726150 0.856847565 0.858798570 0.866129427 0.871449661 0.882831561 0.885558564 0.897640957 0.920194749 0.946730849 0.991729792 1.016218284 1.036073765 1.078017291 1.095301903 1.099017654 1.101158612 1.180186181 1.192391283 1.287645749 1.289126958 1.298604006 1.300928098 1.525672316</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00016696"
                              y3="-0.29375493"
                              z3="0.23713226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67208135"
                              y3="0.2682059"
                              z3="-1.91814175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6732349"
                              y3="0.26859193"
                              z3="-1.91752624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37017872"
                              y3="0.45707808"
                              z3="-2.72991391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3719362"
                              y3="0.45784428"
                              z3="-2.72867855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248524"
                              y3="-0.14382371"
                              z3="-0.65732095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11219554"
                              y3="-0.14455882"
                              z3="-0.65837888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45686065"
                              y3="-0.06114485"
                              z3="-0.23826127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17371668"
                              y3="-1.24358553"
                              z3="0.02826043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07248326"
                              y3="1.19381067"
                              z3="-0.08787431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50282384"
                              y3="-1.14794287"
                              z3="0.4434436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41239291"
                              y3="1.245304"
                              z3="0.31514653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14368646"
                              y3="0.08823814"
                              z3="0.59097923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06084831"
                              y3="-2.06723189"
                              z3="0.64838726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89227117"
                              y3="2.22234811"
                              z3="0.43002852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45697846"
                              y3="-0.06133526"
                              z3="-0.23658832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17296043"
                              y3="-1.24425842"
                              z3="0.03045319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07341193"
                              y3="1.19321332"
                              z3="-0.08620299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50193373"
                              y3="-1.14939532"
                              z3="0.44616184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41322923"
                              y3="1.24388726"
                              z3="0.31735917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14361685"
                              y3="0.0864016"
                              z3="0.59367812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05926207"
                              y3="-2.06900674"
                              z3="0.65155902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89371077"
                              y3="2.22063158"
                              z3="0.43229865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50094578"
                              y3="-2.57642424"
                              z3="-0.14365137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30014424"
                              y3="2.45949427"
                              z3="-0.34773874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13196627"
                              y3="2.61600779"
                              z3="-1.42533763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.502529"
                              y3="-2.57616276"
                              z3="-0.14602115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11943326"
                              y3="-2.6907378"
                              z3="-1.1718379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29827094"
                              y3="2.45962697"
                              z3="-0.34886284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3052429"
                              y3="2.41017535"
                              z3="0.12106462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83283401"
                              y3="3.3372247"
                              z3="0.0405172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12914908"
                              y3="2.61605363"
                              z3="-1.42633053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83497134"
                              y3="3.33684011"
                              z3="0.04192915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30673114"
                              y3="2.41060087"
                              z3="0.12140087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63138868"
                              y3="-2.6450254"
                              z3="0.53121599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1154972"
                              y3="-2.6898982"
                              z3="-1.16877431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19061073"
                              y3="-3.40574472"
                              z3="0.0665372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19204255"
                              y3="-3.40504194"
                              z3="0.06629488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63168548"
                              y3="-2.64455687"
                              z3="0.5271141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57591677"
                              y3="0.15844994"
                              z3="1.05649331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65405392"
                              y3="-0.08007177"
                              z3="2.12963514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-7.00029167"
                              y3="1.16123849"
                              z3="0.90671036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.20721692"
                              y3="-0.56501725"
                              z3="0.51874302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57599026"
                              y3="0.15542405"
                              z3="1.05897224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.99793339"
                              y3="1.16059861"
                              z3="0.91866591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65553669"
                              y3="-0.09367487"
                              z3="2.12958336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.20858799"
                              y3="-0.56122929"
                              z3="0.51356568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00071327"
                              y3="-0.51304132"
                              z3="1.69037701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06119542"
                              y3="-0.60075644"
                              z3="2.30392117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05934713"
                              y3="-0.5997851"
                              z3="2.30486441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2938,.2371;-.6721,.2682,-1.9181;.6732,.2686,-1.9175;-1.3702,.4571,-2.7299;1.3719,.4578,-2.7287;1.1125,-.1438,-.6573;-1.1122,-.1446,-.6584;-2.4569,-.0611,-.2383;-3.1737,-1.2436,.0283;-3.0725,1.1938,-.0879;-4.5028,-1.1479,.4434;-4.4124,1.2453,.3151;-5.1437,.0882,.591;-5.0608,-2.0672,.6484;-4.8923,2.2223,.43;2.457,-.0613,-.2366;3.173,-1.2443,.0305;3.0734,1.1932,-.0862;4.5019,-1.1494,.4462;4.4132,1.2439,.3174;5.1436,.0864,.5937;5.0593,-2.069,.6516;4.8937,2.2206,.4323;2.5009,-2.5764,-.1437;2.3001,2.4595,-.3477;2.132,2.616,-1.4253;-2.5025,-2.5762,-.146;-2.1194,-2.6907,-1.1718;-2.2983,2.4596,-.3489;-1.3052,2.4102,.1211;-2.8328,3.3372,.0405;-2.1291,2.6161,-1.4263;2.835,3.3368,.0419;1.3067,2.4106,.1214;1.6314,-2.645,.5312;2.1155,-2.6899,-1.1688;3.1906,-3.4057,.0665;-3.192,-3.405,.0663;-1.6317,-2.6446,.5271;-6.5759,.1584,1.0565;-6.6541,-.0801,2.1296;-7.0003,1.1612,.9067;-7.2072,-.565,.5187;6.576,.1554,1.059;6.9979,1.1606,.9187;6.6555,-.0937,2.1296;7.2086,-.5612,.5136;-.0007,-.513,1.6904;-1.0612,-.6008,2.3039;1.0593,-.5998,2.3049;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361380380754</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000144630993 0.000024883556 0.016248825691 0.003374622330</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00018688"
                              y3="-0.29394924"
                              z3="0.23717841">
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                        </atom>
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                              x3="-0.6720258"
                              y3="0.26679085"
                              z3="-1.91844521">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67330135"
                              y3="0.26730406"
                              z3="-1.91775246">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37008811"
                              y3="0.4551355"
                              z3="-2.73037068">
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                        </atom>
                        <atom elementType="H"
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                              x3="1.37204035"
                              y3="0.45613762"
                              z3="-2.72898035">
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                        <atom elementType="N"
                              id="a6"
                              x3="1.11251077"
                              y3="-0.14432945"
                              z3="-0.65727374">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11218193"
                              y3="-0.14528038"
                              z3="-0.65847117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45684956"
                              y3="-0.06139958"
                              z3="-0.23835374">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17399509"
                              y3="-1.24362746"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07211138"
                              y3="1.19372903"
                              z3="-0.08819794">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50296014"
                              y3="-1.14753444"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41197109"
                              y3="1.24568549"
                              z3="0.31510899">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14349379"
                              y3="0.08890392"
                              z3="0.59134255">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06117829"
                              y3="-2.06661519"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89154152"
                              y3="2.22289902"
                              z3="0.42993138">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45697634"
                              y3="-0.06144878"
                              z3="-0.2364962">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17312634"
                              y3="-1.24416374"
                              z3="0.03126396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07316569"
                              y3="1.19323851"
                              z3="-0.0866317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50197679"
                              y3="-1.14886348"
                              z3="0.44714134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41295082"
                              y3="1.24434737"
                              z3="0.31713999">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14347339"
                              y3="0.08714925"
                              z3="0.59408851">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05940751"
                              y3="-2.06826074"
                              z3="0.65324437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89320602"
                              y3="2.22123571"
                              z3="0.43179699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50128588"
                              y3="-2.57652286"
                              z3="-0.1420559">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29960441"
                              y3="2.45925381"
                              z3="-0.34857038">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1292168"
                              y3="2.61416377"
                              z3="-1.42608823">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50315703"
                              y3="-2.57643538"
                              z3="-0.14556075">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12094347"
                              y3="-2.69168517"
                              z3="-1.17168754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29758694"
                              y3="2.45928954"
                              z3="-0.34952134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30524699"
                              y3="2.41039636"
                              z3="0.12196438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83275159"
                              y3="3.33731804"
                              z3="0.03808418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12679567"
                              y3="2.61445406"
                              z3="-1.426928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83531594"
                              y3="3.33712219"
                              z3="0.0387806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30709638"
                              y3="2.411134"
                              z3="0.12265133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63214043"
                              y3="-2.64511896"
                              z3="0.53338044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11520691"
                              y3="-2.69033093"
                              z3="-1.16691115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19126056"
                              y3="-3.40565831"
                              z3="0.06794828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1927069"
                              y3="-3.40506068"
                              z3="0.06774611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63176922"
                              y3="-2.64465198"
                              z3="0.5269391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57595712"
                              y3="0.15924134"
                              z3="1.05619122">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65671648"
                              y3="-0.09426408"
                              z3="2.12586056">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9954491"
                              y3="1.16608121"
                              z3="0.91978847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.20995012"
                              y3="-0.55374426"
                              z3="0.50729413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57617694"
                              y3="0.1562086"
                              z3="1.05840103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.99266192"
                              y3="1.16585589"
                              z3="0.93327299">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65884676"
                              y3="-0.1099237"
                              z3="2.12491643">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.21166489"
                              y3="-0.54848439"
                              z3="0.50028765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00079799"
                              y3="-0.51261421"
                              z3="1.69052257">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06131756"
                              y3="-0.60010838"
                              z3="2.30404855">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05924611"
                              y3="-0.59891602"
                              z3="2.30511675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2939,.2372;-.672,.2668,-1.9184;.6733,.2673,-1.9178;-1.3701,.4551,-2.7304;1.372,.4561,-2.729;1.1125,-.1443,-.6573;-1.1122,-.1453,-.6585;-2.4568,-.0614,-.2384;-3.174,-1.2436,.0286;-3.0721,1.1937,-.0882;-4.503,-1.1475,.444;-4.412,1.2457,.3151;-5.1435,.0889,.5913;-5.0612,-2.0666,.6494;-4.8915,2.2229,.4299;2.457,-.0614,-.2365;3.1731,-1.2442,.0313;3.0732,1.1932,-.0866;4.502,-1.1489,.4471;4.413,1.2443,.3171;5.1435,.0871,.5941;5.0594,-2.0683,.6532;4.8932,2.2212,.4318;2.5013,-2.5765,-.1421;2.2996,2.4593,-.3486;2.1292,2.6142,-1.4261;-2.5032,-2.5764,-.1456;-2.1209,-2.6917,-1.1717;-2.2976,2.4593,-.3495;-1.3052,2.4104,.122;-2.8328,3.3373,.0381;-2.1268,2.6145,-1.4269;2.8353,3.3371,.0388;1.3071,2.4111,.1227;1.6321,-2.6451,.5334;2.1152,-2.6903,-1.1669;3.1913,-3.4057,.0679;-3.1927,-3.4051,.0677;-1.6318,-2.6447,.5269;-6.576,.1592,1.0562;-6.6567,-.0943,2.1259;-6.9954,1.1661,.9198;-7.21,-.5537,.5073;6.5762,.1562,1.0584;6.9927,1.1659,.9333;6.6588,-.1099,2.1249;7.2117,-.5485,.5003;-.0008,-.5126,1.6905;-1.0613,-.6001,2.304;1.0592,-.5989,2.3051;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361380533362</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000402313296 0.000079547392 0.001749769318 0.000372318436</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00014707"
                              y3="-0.29361888"
                              z3="0.2373767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67201455"
                              y3="0.26686835"
                              z3="-1.9183101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67331999"
                              y3="0.26714503"
                              z3="-1.91771505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37010358"
                              y3="0.45506902"
                              z3="-2.73026086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37204933"
                              y3="0.45559478"
                              z3="-2.7290618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11252327"
                              y3="-0.144275"
                              z3="-0.65716821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214904"
                              y3="-0.14479615"
                              z3="-0.65819215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45687094"
                              y3="-0.06114505"
                              z3="-0.23818178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17389373"
                              y3="-1.24349034"
                              z3="0.0286043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07233471"
                              y3="1.19390228"
                              z3="-0.08806385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50291177"
                              y3="-1.147585"
                              z3="0.4439415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41224545"
                              y3="1.24566897"
                              z3="0.31513977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14363162"
                              y3="0.08877446"
                              z3="0.59129206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06102548"
                              y3="-2.06675238"
                              z3="0.64926444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89196834"
                              y3="2.22282161"
                              z3="0.42994016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45703682"
                              y3="-0.06148651"
                              z3="-0.23647865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17313807"
                              y3="-1.24423639"
                              z3="0.03121864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07330565"
                              y3="1.19317859"
                              z3="-0.0866365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50203757"
                              y3="-1.14901455"
                              z3="0.44701646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41311629"
                              y3="1.24421489"
                              z3="0.31704614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14360402"
                              y3="0.08696263"
                              z3="0.59393828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0594296"
                              y3="-2.0684505"
                              z3="0.65307277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89343638"
                              y3="2.22108148"
                              z3="0.43167641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50121733"
                              y3="-2.57657007"
                              z3="-0.14210861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29977292"
                              y3="2.45923149"
                              z3="-0.34850961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12906396"
                              y3="2.61402553"
                              z3="-1.42599521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50287515"
                              y3="-2.57621937"
                              z3="-0.14555508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12056797"
                              y3="-2.69137707"
                              z3="-1.17168571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29796887"
                              y3="2.45957297"
                              z3="-0.34936201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30568086"
                              y3="2.41086746"
                              z3="0.12224482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83331717"
                              y3="3.33755203"
                              z3="0.0380985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12706332"
                              y3="2.61468315"
                              z3="-1.42675623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83565389"
                              y3="3.33708756"
                              z3="0.03860818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30739619"
                              y3="2.41125022"
                              z3="0.12301527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63180792"
                              y3="-2.64496514"
                              z3="0.53300265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11557444"
                              y3="-2.69054561"
                              z3="-1.1670943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1910211"
                              y3="-3.40574546"
                              z3="0.06831658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1923656"
                              y3="-3.40493864"
                              z3="0.06764891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63150224"
                              y3="-2.64437328"
                              z3="0.52700992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57618052"
                              y3="0.15889572"
                              z3="1.05597084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65726547"
                              y3="-0.09563635"
                              z3="2.12530543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.99542711"
                              y3="1.16585803"
                              z3="0.92049881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21017921"
                              y3="-0.55337804"
                              z3="0.50629791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57631653"
                              y3="0.1560292"
                              z3="1.058258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.99333183"
                              y3="1.1649609"
                              z3="0.93152322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65885559"
                              y3="-0.10818101"
                              z3="2.12497568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.21139284"
                              y3="-0.54974695"
                              z3="0.50162223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0007113"
                              y3="-0.5123007"
                              z3="1.69072239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0612198"
                              y3="-0.59953285"
                              z3="2.30430857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05934889"
                              y3="-0.59885166"
                              z3="2.30523198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2936,.2374;-.672,.2669,-1.9183;.6733,.2671,-1.9177;-1.3701,.4551,-2.7303;1.372,.4556,-2.7291;1.1125,-.1443,-.6572;-1.1121,-.1448,-.6582;-2.4569,-.0611,-.2382;-3.1739,-1.2435,.0286;-3.0723,1.1939,-.0881;-4.5029,-1.1476,.4439;-4.4122,1.2457,.3151;-5.1436,.0888,.5913;-5.061,-2.0668,.6493;-4.892,2.2228,.4299;2.457,-.0615,-.2365;3.1731,-1.2442,.0312;3.0733,1.1932,-.0866;4.502,-1.149,.447;4.4131,1.2442,.317;5.1436,.087,.5939;5.0594,-2.0685,.6531;4.8934,2.2211,.4317;2.5012,-2.5766,-.1421;2.2998,2.4592,-.3485;2.1291,2.614,-1.426;-2.5029,-2.5762,-.1456;-2.1206,-2.6914,-1.1717;-2.298,2.4596,-.3494;-1.3057,2.4109,.1222;-2.8333,3.3376,.0381;-2.1271,2.6147,-1.4268;2.8357,3.3371,.0386;1.3074,2.4113,.123;1.6318,-2.645,.533;2.1156,-2.6905,-1.1671;3.191,-3.4057,.0683;-3.1924,-3.4049,.0676;-1.6315,-2.6444,.527;-6.5762,.1589,1.056;-6.6573,-.0956,2.1253;-6.9954,1.1659,.9205;-7.2102,-.5534,.5063;6.5763,.156,1.0583;6.9933,1.165,.9315;6.6589,-.1082,2.125;7.2114,-.5497,.5016;-.0007,-.5123,1.6907;-1.0612,-.5995,2.3043;1.0593,-.5989,2.3052;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361380793666</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000213810110 0.000036778359 0.004121776549 0.000815861735</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00010847"
                              y3="-0.2933957"
                              z3="0.23756056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                              id="a2"
                              x3="-0.67199297"
                              y3="0.26662419"
                              z3="-1.91824618">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67334806"
                              y3="0.26664988"
                              z3="-1.91775145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37010717"
                              y3="0.45457035"
                              z3="-2.73025608">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37207185"
                              y3="0.45458521"
                              z3="-2.72925099">
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                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253899"
                              y3="-0.14443989"
                              z3="-0.65709683">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1121141"
                              y3="-0.14449195"
                              z3="-0.65793431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45687867"
                              y3="-0.06094531"
                              z3="-0.23801736">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17383846"
                              y3="-1.24333897"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07246228"
                              y3="1.19406978"
                              z3="-0.08807197">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50287674"
                              y3="-1.14748891"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41240866"
                              y3="1.24577607"
                              z3="0.31509266">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.1437093"
                              y3="0.08885224"
                              z3="0.59134547">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0609283"
                              y3="-2.06667947"
                              z3="0.64956638">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89221567"
                              y3="2.22291092"
                              z3="0.42978583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45707956"
                              y3="-0.0615862"
                              z3="-0.23645126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1732099"
                              y3="-1.24431057"
                              z3="0.03135665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0733048"
                              y3="1.19310228"
                              z3="-0.08668884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50209465"
                              y3="-1.14903055"
                              z3="0.44717995">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41312105"
                              y3="1.24420409"
                              z3="0.3170319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14363346"
                              y3="0.08699177"
                              z3="0.59400814">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05950235"
                              y3="-2.06843671"
                              z3="0.65336457">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89340512"
                              y3="2.2210989"
                              z3="0.43163293">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50131089"
                              y3="-2.57668219"
                              z3="-0.14192025">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29975023"
                              y3="2.45912825"
                              z3="-0.34867911">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12935684"
                              y3="2.61401184"
                              z3="-1.42619587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50272278"
                              y3="-2.57605091"
                              z3="-0.1452084">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12043841"
                              y3="-2.69130168"
                              z3="-1.17135858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29820232"
                              y3="2.45977587"
                              z3="-0.34955851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30577107"
                              y3="2.41109746"
                              z3="0.1217242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83345974"
                              y3="3.33774222"
                              z3="0.03804562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12764224"
                              y3="2.61490023"
                              z3="-1.42699817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8354369"
                              y3="3.33696303"
                              z3="0.03869914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30723673"
                              y3="2.41105965"
                              z3="0.12253907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63146651"
                              y3="-2.64481496"
                              z3="0.53264182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11640227"
                              y3="-2.6910224"
                              z3="-1.16711984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19092873"
                              y3="-3.40582653"
                              z3="0.06924357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19217279"
                              y3="-3.40479711"
                              z3="0.06809215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63130563"
                              y3="-2.64408308"
                              z3="0.52734254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57637746"
                              y3="0.15883616"
                              z3="1.05573193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65819056"
                              y3="-0.0990823"
                              z3="2.12408641">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9946276"
                              y3="1.16651568"
                              z3="0.92332866">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21080524"
                              y3="-0.55098922"
                              z3="0.50355115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57644871"
                              y3="0.15604298"
                              z3="1.05804603">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.99215978"
                              y3="1.16594113"
                              z3="0.93505092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.65982019"
                              y3="-0.11230279"
                              z3="2.1236242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.21216832"
                              y3="-0.54670941"
                              z3="0.49835147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00062738"
                              y3="-0.51197304"
                              z3="1.69092169">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06112719"
                              y3="-0.59886134"
                              z3="2.30457308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05944489"
                              y3="-0.59872563"
                              z3="2.30535048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2934,.2376;-.672,.2666,-1.9182;.6733,.2666,-1.9178;-1.3701,.4546,-2.7303;1.3721,.4546,-2.7293;1.1125,-.1444,-.6571;-1.1121,-.1445,-.6579;-2.4569,-.0609,-.238;-3.1738,-1.2433,.0288;-3.0725,1.1941,-.0881;-4.5029,-1.1475,.4441;-4.4124,1.2458,.3151;-5.1437,.0889,.5913;-5.0609,-2.0667,.6496;-4.8922,2.2229,.4298;2.4571,-.0616,-.2365;3.1732,-1.2443,.0314;3.0733,1.1931,-.0867;4.5021,-1.149,.4472;4.4131,1.2442,.317;5.1436,.087,.594;5.0595,-2.0684,.6534;4.8934,2.2211,.4316;2.5013,-2.5767,-.1419;2.2998,2.4591,-.3487;2.1294,2.614,-1.4262;-2.5027,-2.5761,-.1452;-2.1204,-2.6913,-1.1714;-2.2982,2.4598,-.3496;-1.3058,2.4111,.1217;-2.8335,3.3377,.038;-2.1276,2.6149,-1.427;2.8354,3.337,.0387;1.3072,2.4111,.1225;1.6315,-2.6448,.5326;2.1164,-2.691,-1.1671;3.1909,-3.4058,.0692;-3.1922,-3.4048,.0681;-1.6313,-2.6441,.5273;-6.5764,.1588,1.0557;-6.6582,-.0991,2.1241;-6.9946,1.1665,.9233;-7.2108,-.551,.5036;6.5764,.156,1.058;6.9922,1.1659,.9351;6.6598,-.1123,2.1236;7.2122,-.5467,.4984;-.0006,-.512,1.6909;-1.0611,-.5989,2.3046;1.0594,-.5987,2.3054;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361380993703</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000152600488 0.000024539509 0.005771046223 0.001177321316</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              x3="-0.00006949"
                              y3="-0.29313035"
                              z3="0.23778879">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67199486"
                              y3="0.26646338"
                              z3="-1.9181107">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67334697"
                              y3="0.26620864"
                              z3="-1.91773201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37014279"
                              y3="0.45422328"
                              z3="-2.73015159">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37205049"
                              y3="0.45367758"
                              z3="-2.72937366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11254311"
                              y3="-0.14463423"
                              z3="-0.65700223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11209198"
                              y3="-0.14417506"
                              z3="-0.65762747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45687892"
                              y3="-0.06072589"
                              z3="-0.23778157">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17372784"
                              y3="-1.24317044"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07261436"
                              y3="1.19423509"
                              z3="-0.0881204">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50278417"
                              y3="-1.14738699"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41260873"
                              y3="1.24586533"
                              z3="0.31497296">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14378744"
                              y3="0.08892141"
                              z3="0.59139555">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06073926"
                              y3="-2.06659458"
                              z3="0.65013815">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89252684"
                              y3="2.22296881"
                              z3="0.42947993">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45710464"
                              y3="-0.06170075"
                              z3="-0.236403">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17324528"
                              y3="-1.2444025"
                              z3="0.03156913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07330251"
                              y3="1.19300103"
                              z3="-0.08677472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50211205"
                              y3="-1.14907335"
                              z3="0.44739535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41313234"
                              y3="1.24415708"
                              z3="0.31697002">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14365128"
                              y3="0.08698909"
                              z3="0.59405734">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05952055"
                              y3="-2.06844821"
                              z3="0.65374683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.8933959"
                              y3="2.22107351"
                              z3="0.43150504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50134621"
                              y3="-2.57680178"
                              z3="-0.14161745">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29978253"
                              y3="2.45901367"
                              z3="-0.34897872">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13051818"
                              y3="2.6143599"
                              z3="-1.42659275">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50244079"
                              y3="-2.57583936"
                              z3="-0.14443393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11998437"
                              y3="-2.69120524"
                              z3="-1.17049913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29850273"
                              y3="2.45998314"
                              z3="-0.34986806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30567975"
                              y3="2.41114439"
                              z3="0.12053897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83340582"
                              y3="3.33786983"
                              z3="0.03839223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12888579"
                              y3="2.61540649"
                              z3="-1.42740299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83491944"
                              y3="3.33673938"
                              z3="0.0393391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30679553"
                              y3="2.41061776"
                              z3="0.12117343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63092071"
                              y3="-2.64454017"
                              z3="0.53220642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11740065"
                              y3="-2.69164705"
                              z3="-1.16710428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19069747"
                              y3="-3.40590304"
                              z3="0.070552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1918309"
                              y3="-3.40463078"
                              z3="0.06888754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63111528"
                              y3="-2.64366911"
                              z3="0.52825401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57664844"
                              y3="0.15867547"
                              z3="1.05523346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.65959898"
                              y3="-0.10485334"
                              z3="2.12207846">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.99332464"
                              y3="1.16764585"
                              z3="0.92780643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21177972"
                              y3="-0.54723375"
                              z3="0.49883302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57661169"
                              y3="0.1559758"
                              z3="1.05766575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.99075076"
                              y3="1.16706913"
                              z3="0.9393573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66104061"
                              y3="-0.11759022"
                              z3="2.12178294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.21307912"
                              y3="-0.54299014"
                              z3="0.49408859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00052766"
                              y3="-0.51147454"
                              z3="1.69117917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06100991"
                              y3="-0.59797172"
                              z3="2.30491107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05956297"
                              y3="-0.59840908"
                              z3="2.30552058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2931,.2378;-.672,.2665,-1.9181;.6733,.2662,-1.9177;-1.3701,.4542,-2.7302;1.3721,.4537,-2.7294;1.1125,-.1446,-.657;-1.1121,-.1442,-.6576;-2.4569,-.0607,-.2378;-3.1737,-1.2432,.0293;-3.0726,1.1942,-.0881;-4.5028,-1.1474,.4445;-4.4126,1.2459,.315;-5.1438,.0889,.5914;-5.0607,-2.0666,.6501;-4.8925,2.223,.4295;2.4571,-.0617,-.2364;3.1732,-1.2444,.0316;3.0733,1.193,-.0868;4.5021,-1.1491,.4474;4.4131,1.2442,.317;5.1437,.087,.5941;5.0595,-2.0684,.6537;4.8934,2.2211,.4315;2.5013,-2.5768,-.1416;2.2998,2.459,-.349;2.1305,2.6144,-1.4266;-2.5024,-2.5758,-.1444;-2.12,-2.6912,-1.1705;-2.2985,2.46,-.3499;-1.3057,2.4111,.1205;-2.8334,3.3379,.0384;-2.1289,2.6154,-1.4274;2.8349,3.3367,.0393;1.3068,2.4106,.1212;1.6309,-2.6445,.5322;2.1174,-2.6916,-1.1671;3.1907,-3.4059,.0706;-3.1918,-3.4046,.0689;-1.6311,-2.6437,.5283;-6.5766,.1587,1.0552;-6.6596,-.1049,2.1221;-6.9933,1.1676,.9278;-7.2118,-.5472,.4988;6.5766,.156,1.0577;6.9908,1.1671,.9394;6.661,-.1176,2.1218;7.2131,-.543,.4941;-.0005,-.5115,1.6912;-1.061,-.598,2.3049;1.0596,-.5984,2.3055;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361381232782</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000122811944 0.000019393066 0.008305215769 0.001700025079</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00003696"
                              y3="-0.29284018"
                              z3="0.23806205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67201101"
                              y3="0.26632222"
                              z3="-1.91792258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67332769"
                              y3="0.26581284"
                              z3="-1.91764949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37019083"
                              y3="0.45395239"
                              z3="-2.72997532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37200539"
                              y3="0.45291036"
                              z3="-2.72940493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11254012"
                              y3="-0.14483865"
                              z3="-0.65686354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11208328"
                              y3="-0.14392632"
                              z3="-0.65729836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45687529"
                              y3="-0.06053481"
                              z3="-0.23750351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17358544"
                              y3="-1.2430138"
                              z3="0.02995378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07277451"
                              y3="1.19436761"
                              z3="-0.08825813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50265558"
                              y3="-1.14727482"
                              z3="0.44504382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41282647"
                              y3="1.24594101"
                              z3="0.31473501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14386731"
                              y3="0.08900265"
                              z3="0.59142187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06049415"
                              y3="-2.06648091"
                              z3="0.65099896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89286519"
                              y3="2.22301319"
                              z3="0.42895903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45711454"
                              y3="-0.06180736"
                              z3="-0.23630743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17324438"
                              y3="-1.24448831"
                              z3="0.03192235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07330353"
                              y3="1.19289505"
                              z3="-0.08689756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50208291"
                              y3="-1.14910667"
                              z3="0.44773269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41315843"
                              y3="1.24410528"
                              z3="0.31686102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14366"
                              y3="0.08699683"
                              z3="0.59411452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05947214"
                              y3="-2.06844112"
                              z3="0.65433503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89341311"
                              y3="2.22103954"
                              z3="0.4312789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50131196"
                              y3="-2.57690686"
                              z3="-0.14105675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29985819"
                              y3="2.45889892"
                              z3="-0.34939507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13210635"
                              y3="2.61485323"
                              z3="-1.42714679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50208428"
                              y3="-2.57563606"
                              z3="-0.14322136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11923429"
                              y3="-2.69116214"
                              z3="-1.16909663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29882655"
                              y3="2.46014895"
                              z3="-0.35033751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30551851"
                              y3="2.41109185"
                              z3="0.1189958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83327767"
                              y3="3.33794071"
                              z3="0.0387545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13037686"
                              y3="2.61595318"
                              z3="-1.42799377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83429516"
                              y3="3.33648844"
                              z3="0.04014803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3062401"
                              y3="2.41007865"
                              z3="0.1193421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63031141"
                              y3="-2.64416781"
                              z3="0.53204093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11830918"
                              y3="-2.69233438"
                              z3="-1.16682091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1903804"
                              y3="-3.4059576"
                              z3="0.07218226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19143431"
                              y3="-3.40446741"
                              z3="0.07003401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63099949"
                              y3="-2.64320604"
                              z3="0.52978184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57700076"
                              y3="0.15847873"
                              z3="1.05444104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.66155864"
                              y3="-0.11270368"
                              z3="2.11920086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.99152347"
                              y3="1.16919694"
                              z3="0.93376287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2130599"
                              y3="-0.54206363"
                              z3="0.49226023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57685341"
                              y3="0.1558281"
                              z3="1.05701603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.98858556"
                              y3="1.1688282"
                              z3="0.945969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66291666"
                              y3="-0.12589543"
                              z3="2.11892115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2144537"
                              y3="-0.53732691"
                              z3="0.48733774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00043466"
                              y3="-0.5107868"
                              z3="1.69150305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06089754"
                              y3="-0.59687638"
                              z3="2.30531961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05967822"
                              y3="-0.5978174"
                              z3="2.30577138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2928,.2381;-.672,.2663,-1.9179;.6733,.2658,-1.9176;-1.3702,.454,-2.73;1.372,.4529,-2.7294;1.1125,-.1448,-.6569;-1.1121,-.1439,-.6573;-2.4569,-.0605,-.2375;-3.1736,-1.243,.03;-3.0728,1.1944,-.0883;-4.5027,-1.1473,.445;-4.4128,1.2459,.3147;-5.1439,.089,.5914;-5.0605,-2.0665,.651;-4.8929,2.223,.429;2.4571,-.0618,-.2363;3.1732,-1.2445,.0319;3.0733,1.1929,-.0869;4.5021,-1.1491,.4477;4.4132,1.2441,.3169;5.1437,.087,.5941;5.0595,-2.0684,.6543;4.8934,2.221,.4313;2.5013,-2.5769,-.1411;2.2999,2.4589,-.3494;2.1321,2.6149,-1.4271;-2.5021,-2.5756,-.1432;-2.1192,-2.6912,-1.1691;-2.2988,2.4601,-.3503;-1.3055,2.4111,.119;-2.8333,3.3379,.0388;-2.1304,2.616,-1.428;2.8343,3.3365,.0401;1.3062,2.4101,.1193;1.6303,-2.6442,.532;2.1183,-2.6923,-1.1668;3.1904,-3.406,.0722;-3.1914,-3.4045,.07;-1.631,-2.6432,.5298;-6.577,.1585,1.0544;-6.6616,-.1127,2.1192;-6.9915,1.1692,.9338;-7.2131,-.5421,.4923;6.5769,.1558,1.057;6.9886,1.1688,.946;6.6629,-.1259,2.1189;7.2145,-.5373,.4873;-.0004,-.5108,1.6915;-1.0609,-.5969,2.3053;1.0597,-.5978,2.3058;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361381520515</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000088597395 0.000021294897 0.012015463855 0.002450393665</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00002171"
                              y3="-0.29240506"
                              z3="0.23849572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67204123"
                              y3="0.26613103"
                              z3="-1.91760691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67329239"
                              y3="0.26518817"
                              z3="-1.91752021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37027956"
                              y3="0.45355547"
                              z3="-2.7296763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37192492"
                              y3="0.45166253"
                              z3="-2.72947246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253477"
                              y3="-0.14517656"
                              z3="-0.65665337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206652"
                              y3="-0.14348788"
                              z3="-0.65675026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45686817"
                              y3="-0.06020953"
                              z3="-0.2370365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1733581"
                              y3="-1.24275005"
                              z3="0.03098059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.0730296"
                              y3="1.19459775"
                              z3="-0.08840714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50245335"
                              y3="-1.14709517"
                              z3="0.44588436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41317044"
                              y3="1.24606641"
                              z3="0.3144304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14399428"
                              y3="0.08912458"
                              z3="0.59149945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06010633"
                              y3="-2.06630632"
                              z3="0.65232686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89340249"
                              y3="2.22308446"
                              z3="0.42823829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45713357"
                              y3="-0.06199439"
                              z3="-0.23617127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17325899"
                              y3="-1.2446388"
                              z3="0.03240082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07329702"
                              y3="1.19271788"
                              z3="-0.08704907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50206462"
                              y3="-1.14918032"
                              z3="0.44818404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41318613"
                              y3="1.24400887"
                              z3="0.3167222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14368145"
                              y3="0.08698194"
                              z3="0.59418229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05943541"
                              y3="-2.06845779"
                              z3="0.65512102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89342147"
                              y3="2.22097133"
                              z3="0.43098981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50129853"
                              y3="-2.57709139"
                              z3="-0.14033929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29996398"
                              y3="2.45871194"
                              z3="-0.34998395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13488099"
                              y3="2.61581001"
                              z3="-1.42796917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50152299"
                              y3="-2.57529326"
                              z3="-0.14137314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11811072"
                              y3="-2.69105491"
                              z3="-1.16696974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29934721"
                              y3="2.46043844"
                              z3="-0.35100245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30516976"
                              y3="2.41093816"
                              z3="0.11640021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83296844"
                              y3="3.33805094"
                              z3="0.03963105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1329846"
                              y3="2.61698268"
                              z3="-1.42886757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83314901"
                              y3="3.33604267"
                              z3="0.04178588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30523075"
                              y3="2.40909725"
                              z3="0.11625042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62929648"
                              y3="-2.64360395"
                              z3="0.5314841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11994387"
                              y3="-2.69344833"
                              z3="-1.16659439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18989019"
                              y3="-3.40605868"
                              z3="0.07468759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1907941"
                              y3="-3.40419566"
                              z3="0.07180025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63078207"
                              y3="-2.64246053"
                              z3="0.53207727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57756083"
                              y3="0.15816281"
                              z3="1.05321135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.66464434"
                              y3="-0.12471914"
                              z3="2.11457751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9888317"
                              y3="1.17139629"
                              z3="0.94291795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21495455"
                              y3="-0.53401912"
                              z3="0.482244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57720867"
                              y3="0.15563781"
                              z3="1.05605623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.98581199"
                              y3="1.17086554"
                              z3="0.95459595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.6655548"
                              y3="-0.13672242"
                              z3="2.11472674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2161711"
                              y3="-0.52963649"
                              z3="0.47849878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00026799"
                              y3="-0.50981178"
                              z3="1.69200205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06069593"
                              y3="-0.59526196"
                              z3="2.30595731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05988205"
                              y3="-0.59706211"
                              z3="2.30613449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2924,.2385;-.672,.2661,-1.9176;.6733,.2652,-1.9175;-1.3703,.4536,-2.7297;1.3719,.4517,-2.7295;1.1125,-.1452,-.6567;-1.1121,-.1435,-.6568;-2.4569,-.0602,-.237;-3.1734,-1.2428,.031;-3.073,1.1946,-.0884;-4.5025,-1.1471,.4459;-4.4132,1.2461,.3144;-5.144,.0891,.5915;-5.0601,-2.0663,.6523;-4.8934,2.2231,.4282;2.4571,-.062,-.2362;3.1733,-1.2446,.0324;3.0733,1.1927,-.087;4.5021,-1.1492,.4482;4.4132,1.244,.3167;5.1437,.087,.5942;5.0594,-2.0685,.6551;4.8934,2.221,.431;2.5013,-2.5771,-.1403;2.3,2.4587,-.35;2.1349,2.6158,-1.428;-2.5015,-2.5753,-.1414;-2.1181,-2.6911,-1.167;-2.2993,2.4604,-.351;-1.3052,2.4109,.1164;-2.833,3.3381,.0396;-2.133,2.617,-1.4289;2.8331,3.336,.0418;1.3052,2.4091,.1163;1.6293,-2.6436,.5315;2.1199,-2.6934,-1.1666;3.1899,-3.4061,.0747;-3.1908,-3.4042,.0718;-1.6308,-2.6425,.5321;-6.5776,.1582,1.0532;-6.6646,-.1247,2.1146;-6.9888,1.1714,.9429;-7.215,-.534,.4822;6.5772,.1556,1.0561;6.9858,1.1709,.9546;6.6656,-.1367,2.1147;7.2162,-.5296,.4785;-.0003,-.5098,1.692;-1.0607,-.5953,2.306;1.0599,-.5971,2.3061;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361381851689</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000085050208 0.000017832018 0.017489524085 0.003530060491</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00004939"
                              y3="-0.29175836"
                              z3="0.23900305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67203923"
                              y3="0.26572916"
                              z3="-1.91734784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67329738"
                              y3="0.26463728"
                              z3="-1.91732573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37029359"
                              y3="0.45278039"
                              z3="-2.72949808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37191764"
                              y3="0.45059548"
                              z3="-2.72941945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11254162"
                              y3="-0.14520923"
                              z3="-0.65629094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11204874"
                              y3="-0.14325068"
                              z3="-0.65627036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45689141"
                              y3="-0.06003607"
                              z3="-0.23668751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17316432"
                              y3="-1.2426272"
                              z3="0.03202313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07332159"
                              y3="1.19469216"
                              z3="-0.08880749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50226196"
                              y3="-1.1470061"
                              z3="0.44678526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41355319"
                              y3="1.24611008"
                              z3="0.31392848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14414148"
                              y3="0.08920168"
                              z3="0.59153223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05971465"
                              y3="-2.06620197"
                              z3="0.65387982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8939631"
                              y3="2.22310142"
                              z3="0.42726212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45718051"
                              y3="-0.06200588"
                              z3="-0.23592719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17316103"
                              y3="-1.24466062"
                              z3="0.03324609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07349925"
                              y3="1.19265987"
                              z3="-0.0874029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50195318"
                              y3="-1.14918521"
                              z3="0.44893322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4134555"
                              y3="1.24396193"
                              z3="0.31631193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14380078"
                              y3="0.08699454"
                              z3="0.59420639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05918204"
                              y3="-2.06842507"
                              z3="0.65645474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89378658"
                              y3="2.22092046"
                              z3="0.43022539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50095619"
                              y3="-2.57710149"
                              z3="-0.13870968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3003118"
                              y3="2.45866454"
                              z3="-0.3507472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13549409"
                              y3="2.61558945"
                              z3="-1.42879565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.5009889"
                              y3="-2.5751332"
                              z3="-0.13936594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11697221"
                              y3="-2.69128263"
                              z3="-1.16471261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29988388"
                              y3="2.46058316"
                              z3="-0.35192615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30559412"
                              y3="2.4113741"
                              z3="0.11525292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83355564"
                              y3="3.33822178"
                              z3="0.03857063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13380925"
                              y3="2.61686705"
                              z3="-1.42987081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83347061"
                              y3="3.33601419"
                              z3="0.04098621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30547579"
                              y3="2.40922083"
                              z3="0.11527198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62883365"
                              y3="-2.64301458"
                              z3="0.53300709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1197863"
                              y3="-2.69406813"
                              z3="-1.16495182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18934981"
                              y3="-3.40606295"
                              z3="0.0769758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19024587"
                              y3="-3.40406055"
                              z3="0.07380519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63057841"
                              y3="-2.64184213"
                              z3="0.53458951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57824003"
                              y3="0.15775569"
                              z3="1.0517162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6688751"
                              y3="-0.14220866"
                              z3="2.10857066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.98441711"
                              y3="1.17500407"
                              z3="0.95659939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21793428"
                              y3="-0.52237742"
                              z3="0.46791557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57782922"
                              y3="0.15527022"
                              z3="1.0546178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.98147668"
                              y3="1.17419674"
                              z3="0.96782003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66965893"
                              y3="-0.15347368"
                              z3="2.10874041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.21899457"
                              y3="-0.51820005"
                              z3="0.46483319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00019929"
                              y3="-0.5082962"
                              z3="1.69263237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06062138"
                              y3="-0.59322874"
                              z3="2.30667439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05997574"
                              y3="-0.59534611"
                              z3="2.30673795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2918,.239;-.672,.2657,-1.9173;.6733,.2646,-1.9173;-1.3703,.4528,-2.7295;1.3719,.4506,-2.7294;1.1125,-.1452,-.6563;-1.112,-.1433,-.6563;-2.4569,-.06,-.2367;-3.1732,-1.2426,.032;-3.0733,1.1947,-.0888;-4.5023,-1.147,.4468;-4.4136,1.2461,.3139;-5.1441,.0892,.5915;-5.0597,-2.0662,.6539;-4.894,2.2231,.4273;2.4572,-.062,-.2359;3.1732,-1.2447,.0332;3.0735,1.1927,-.0874;4.502,-1.1492,.4489;4.4135,1.244,.3163;5.1438,.087,.5942;5.0592,-2.0684,.6565;4.8938,2.2209,.4302;2.501,-2.5771,-.1387;2.3003,2.4587,-.3507;2.1355,2.6156,-1.4288;-2.501,-2.5751,-.1394;-2.117,-2.6913,-1.1647;-2.2999,2.4606,-.3519;-1.3056,2.4114,.1153;-2.8336,3.3382,.0386;-2.1338,2.6169,-1.4299;2.8335,3.336,.041;1.3055,2.4092,.1153;1.6288,-2.643,.533;2.1198,-2.6941,-1.165;3.1893,-3.4061,.077;-3.1902,-3.4041,.0738;-1.6306,-2.6418,.5346;-6.5782,.1578,1.0517;-6.6689,-.1422,2.1086;-6.9844,1.175,.9566;-7.2179,-.5224,.4679;6.5778,.1553,1.0546;6.9815,1.1742,.9678;6.6697,-.1535,2.1087;7.219,-.5182,.4648;-.0002,-.5083,1.6926;-1.0606,-.5932,2.3067;1.06,-.5953,2.3067;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361381592766</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000652638412 0.000124996345 0.006074705548 0.001176837839</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00003881"
                              y3="-0.29149098"
                              z3="0.23910584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67206022"
                              y3="0.26647598"
                              z3="-1.9171087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67326969"
                              y3="0.26540906"
                              z3="-1.91707552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3703146"
                              y3="0.45378292"
                              z3="-2.72919076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37188257"
                              y3="0.45166427"
                              z3="-2.72909109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125226"
                              y3="-0.14479803"
                              z3="-0.65616138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206319"
                              y3="-0.1428972"
                              z3="-0.65616057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45691144"
                              y3="-0.05993617"
                              z3="-0.23661038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17298012"
                              y3="-1.24264273"
                              z3="0.0320088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07358997"
                              y3="1.194683"
                              z3="-0.08875783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50217281"
                              y3="-1.14727837"
                              z3="0.44655897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41386988"
                              y3="1.24583624"
                              z3="0.31375142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14429995"
                              y3="0.08877561"
                              z3="0.59120778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05948436"
                              y3="-2.06658541"
                              z3="0.65350226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8944868"
                              y3="2.22272533"
                              z3="0.42700711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4571794"
                              y3="-0.06186306"
                              z3="-0.23584498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17298747"
                              y3="-1.24466522"
                              z3="0.03307949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07372738"
                              y3="1.19268316"
                              z3="-0.08721173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50185418"
                              y3="-1.14947392"
                              z3="0.44860068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41373494"
                              y3="1.24369671"
                              z3="0.31632563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14392619"
                              y3="0.0865632"
                              z3="0.59395959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05895958"
                              y3="-2.06883932"
                              z3="0.65587321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89425665"
                              y3="2.22055244"
                              z3="0.43028344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50055332"
                              y3="-2.57696125"
                              z3="-0.13901673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30076191"
                              y3="2.45885774"
                              z3="-0.35037597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13678966"
                              y3="2.616418"
                              z3="-1.42845709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.5005342"
                              y3="-2.57500584"
                              z3="-0.1392381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11582257"
                              y3="-2.69084013"
                              z3="-1.16432487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30034138"
                              y3="2.46071686"
                              z3="-0.35171897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30583702"
                              y3="2.41138505"
                              z3="0.11499073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83389766"
                              y3="3.33816379"
                              z3="0.03937253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13479167"
                              y3="2.61745983"
                              z3="-1.42967743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83368015"
                              y3="3.33596942"
                              z3="0.0422266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30558345"
                              y3="2.409197"
                              z3="0.11486942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62850117"
                              y3="-2.64283018"
                              z3="0.53278482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11922484"
                              y3="-2.6937016"
                              z3="-1.16523031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18883549"
                              y3="-3.40605796"
                              z3="0.07645471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18977582"
                              y3="-3.404082"
                              z3="0.0733217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63055523"
                              y3="-2.6417247"
                              z3="0.5352381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57836047"
                              y3="0.15720831"
                              z3="1.05146723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.668032"
                              y3="-0.13623078"
                              z3="2.10963196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.98672147"
                              y3="1.17252075"
                              z3="0.95052469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21671162"
                              y3="-0.52736486"
                              z3="0.47250033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57794199"
                              y3="0.1546162"
                              z3="1.05440687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.98306602"
                              y3="1.17239659"
                              z3="0.96391665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.66910537"
                              y3="-0.15006493"
                              z3="2.10947266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.21821935"
                              y3="-0.52180922"
                              z3="0.46758638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00020692"
                              y3="-0.50811896"
                              z3="1.69271673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06062323"
                              y3="-0.59318841"
                              z3="2.30674355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05997197"
                              y3="-0.59522286"
                              z3="2.30681434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2915,.2391;-.6721,.2665,-1.9171;.6733,.2654,-1.9171;-1.3703,.4538,-2.7292;1.3719,.4517,-2.7291;1.1125,-.1448,-.6562;-1.1121,-.1429,-.6562;-2.4569,-.0599,-.2366;-3.173,-1.2426,.032;-3.0736,1.1947,-.0888;-4.5022,-1.1473,.4466;-4.4139,1.2458,.3138;-5.1443,.0888,.5912;-5.0595,-2.0666,.6535;-4.8945,2.2227,.427;2.4572,-.0619,-.2358;3.173,-1.2447,.0331;3.0737,1.1927,-.0872;4.5019,-1.1495,.4486;4.4137,1.2437,.3163;5.1439,.0866,.594;5.059,-2.0688,.6559;4.8943,2.2206,.4303;2.5006,-2.577,-.139;2.3008,2.4589,-.3504;2.1368,2.6164,-1.4285;-2.5005,-2.575,-.1392;-2.1158,-2.6908,-1.1643;-2.3003,2.4607,-.3517;-1.3058,2.4114,.115;-2.8339,3.3382,.0394;-2.1348,2.6175,-1.4297;2.8337,3.336,.0422;1.3056,2.4092,.1149;1.6285,-2.6428,.5328;2.1192,-2.6937,-1.1652;3.1888,-3.4061,.0765;-3.1898,-3.4041,.0733;-1.6306,-2.6417,.5352;-6.5784,.1572,1.0515;-6.668,-.1362,2.1096;-6.9867,1.1725,.9505;-7.2167,-.5274,.4725;6.5779,.1546,1.0544;6.9831,1.1724,.9639;6.6691,-.1501,2.1095;7.2182,-.5218,.4676;-.0002,-.5081,1.6927;-1.0606,-.5932,2.3067;1.06,-.5952,2.3068;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361382125106</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000309421875 0.000036542353 0.008827444227 0.001701966232</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              x3="0.00005214"
                              y3="-0.29111547"
                              z3="0.23940478">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67208645"
                              y3="0.2665687"
                              z3="-1.91685422">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67323924"
                              y3="0.26543714"
                              z3="-1.91685861">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37035523"
                              y3="0.45385037"
                              z3="-2.72892608">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37183227"
                              y3="0.45161909"
                              z3="-2.72890163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="N"
                              id="a6"
                              x3="1.1125146"
                              y3="-0.14472734"
                              z3="-0.65593658">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206999"
                              y3="-0.14272325"
                              z3="-0.65587085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4569214"
                              y3="-0.05984128"
                              z3="-0.23636602">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17280249"
                              y3="-1.24259515"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07380897"
                              y3="1.19470286"
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                        <atom elementType="C"
                              id="a11"
                              x3="-4.50201903"
                              y3="-1.14730802"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41415228"
                              y3="1.2457646"
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-5.14441163"
                              y3="0.08869378"
                              z3="0.59114422">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.059174"
                              y3="-2.06662631"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89491912"
                              y3="2.22260957"
                              z3="0.42636179">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45719137"
                              y3="-0.06184734"
                              z3="-0.23569376">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17287089"
                              y3="-1.24469237"
                              z3="0.03348569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07388895"
                              y3="1.19264003"
                              z3="-0.08735488">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50175525"
                              y3="-1.14957395"
                              z3="0.4488932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41394731"
                              y3="1.24357403"
                              z3="0.31608568">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14401869"
                              y3="0.08642565"
                              z3="0.59386884">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05874701"
                              y3="-2.06895413"
                              z3="0.65640591">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89457624"
                              y3="2.22039542"
                              z3="0.42986237">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50024216"
                              y3="-2.57693689"
                              z3="-0.1382227">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3010829"
                              y3="2.45887216"
                              z3="-0.35071458">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13795748"
                              y3="2.61675435"
                              z3="-1.42887288">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50007915"
                              y3="-2.57489259"
                              z3="-0.13787623">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1146865"
                              y3="-2.69084161"
                              z3="-1.16267835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30074912"
                              y3="2.46079959"
                              z3="-0.35218446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30597172"
                              y3="2.41144609"
                              z3="0.11393136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83412104"
                              y3="3.33816325"
                              z3="0.03934307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13586648"
                              y3="2.61773257"
                              z3="-1.43021674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83370468"
                              y3="3.33587655"
                              z3="0.04252116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30556123"
                              y3="2.40907647"
                              z3="0.11375692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62811112"
                              y3="-2.64244085"
                              z3="0.5335011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11901577"
                              y3="-2.6939737"
                              z3="-1.16444146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1883722"
                              y3="-3.40606137"
                              z3="0.07760472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18932583"
                              y3="-3.40402423"
                              z3="0.07441686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63051066"
                              y3="-2.64135566"
                              z3="0.53714232">
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                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57879287"
                              y3="0.15681791"
                              z3="1.05042835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67038058"
                              y3="-0.14505823"
                              z3="2.10608513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.98473629"
                              y3="1.1738941"
                              z3="0.95702402">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21808179"
                              y3="-0.52162447"
                              z3="0.46512647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57830436"
                              y3="0.15423607"
                              z3="1.05349554">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.98136591"
                              y3="1.17335846"
                              z3="0.96946826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67113625"
                              y3="-0.15755867"
                              z3="2.1062539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.21934297"
                              y3="-0.51683027"
                              z3="0.46140533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00015828"
                              y3="-0.50726133"
                              z3="1.69307876">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06056236"
                              y3="-0.59210652"
                              z3="2.30715706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06004183"
                              y3="-0.59425447"
                              z3="2.30715588">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0001,-.2911,.2394;-.6721,.2666,-1.9169;.6732,.2654,-1.9169;-1.3704,.4539,-2.7289;1.3718,.4516,-2.7289;1.1125,-.1447,-.6559;-1.1121,-.1427,-.6559;-2.4569,-.0598,-.2364;-3.1728,-1.2426,.0327;-3.0738,1.1947,-.089;-4.502,-1.1473,.4471;-4.4142,1.2458,.3134;-5.1444,.0887,.5911;-5.0592,-2.0666,.6544;-4.8949,2.2226,.4264;2.4572,-.0618,-.2357;3.1729,-1.2447,.0335;3.0739,1.1926,-.0874;4.5018,-1.1496,.4489;4.4139,1.2436,.3161;5.144,.0864,.5939;5.0587,-2.069,.6564;4.8946,2.2204,.4299;2.5002,-2.5769,-.1382;2.3011,2.4589,-.3507;2.138,2.6168,-1.4289;-2.5001,-2.5749,-.1379;-2.1147,-2.6908,-1.1627;-2.3007,2.4608,-.3522;-1.306,2.4114,.1139;-2.8341,3.3382,.0393;-2.1359,2.6177,-1.4302;2.8337,3.3359,.0425;1.3056,2.4091,.1138;1.6281,-2.6424,.5335;2.119,-2.694,-1.1644;3.1884,-3.4061,.0776;-3.1893,-3.404,.0744;-1.6305,-2.6414,.5371;-6.5788,.1568,1.0504;-6.6704,-.1451,2.1061;-6.9847,1.1739,.957;-7.2181,-.5216,.4651;6.5783,.1542,1.0535;6.9814,1.1734,.9695;6.6711,-.1576,2.1063;7.2193,-.5168,.4614;-.0002,-.5073,1.6931;-1.0606,-.5921,2.3072;1.06,-.5943,2.3072;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361382346991</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000164009471 0.000028788288 0.011794052756 0.002447409478</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00003726"
                              y3="-0.29097453"
                              z3="0.23958625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67209228"
                              y3="0.26618493"
                              z3="-1.91679991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6732322"
                              y3="0.26517992"
                              z3="-1.91675642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37034572"
                              y3="0.45332567"
                              z3="-2.72890851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37182856"
                              y3="0.45135118"
                              z3="-2.72879119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11251275"
                              y3="-0.14478191"
                              z3="-0.65576492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11208428"
                              y3="-0.14301252"
                              z3="-0.65578767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45692299"
                              y3="-0.05997157"
                              z3="-0.23628286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17277964"
                              y3="-1.24265338"
                              z3="0.0332876">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07379462"
                              y3="1.19459733"
                              z3="-0.08928716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50194547"
                              y3="-1.14722361"
                              z3="0.44771144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41414191"
                              y3="1.24579502"
                              z3="0.31314455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.1443801"
                              y3="0.08884082"
                              z3="0.59126286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05905946"
                              y3="-2.06645686"
                              z3="0.65551383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89487395"
                              y3="2.22267879"
                              z3="0.42586857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45718323"
                              y3="-0.06183289"
                              z3="-0.23554415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17279292"
                              y3="-1.24464292"
                              z3="0.03410964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07393887"
                              y3="1.19265057"
                              z3="-0.08762331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50164627"
                              y3="-1.14944441"
                              z3="0.44950977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41401231"
                              y3="1.24365359"
                              z3="0.31582969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14401489"
                              y3="0.0865819"
                              z3="0.59397587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05855919"
                              y3="-2.06876908"
                              z3="0.65747778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89466143"
                              y3="2.22048834"
                              z3="0.42936725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.5000529"
                              y3="-2.57690161"
                              z3="-0.13697503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30116876"
                              y3="2.4588412"
                              z3="-0.35127028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13770547"
                              y3="2.61628697"
                              z3="-1.42943771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50000862"
                              y3="-2.574998"
                              z3="-0.13666815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11439124"
                              y3="-2.69128353"
                              z3="-1.16134598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30072723"
                              y3="2.46062699"
                              z3="-0.35280102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30605395"
                              y3="2.41147335"
                              z3="0.11355933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8342136"
                              y3="3.33810301"
                              z3="0.03831396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1356034"
                              y3="2.61719079"
                              z3="-1.4308503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83399149"
                              y3="3.33597068"
                              z3="0.04142353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30579708"
                              y3="2.40930863"
                              z3="0.11353833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62825748"
                              y3="-2.64223797"
                              z3="0.53521111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11826047"
                              y3="-2.69412287"
                              z3="-1.16297102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18827778"
                              y3="-3.40599693"
                              z3="0.07867461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1892929"
                              y3="-3.40406174"
                              z3="0.07576462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63058319"
                              y3="-2.64122387"
                              z3="0.53855321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57908719"
                              y3="0.15685199"
                              z3="1.04952888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6732174"
                              y3="-0.15685228"
                              z3="2.10162306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.98138578"
                              y3="1.17644846"
                              z3="0.9668807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.21997676"
                              y3="-0.51273942"
                              z3="0.4555024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57863187"
                              y3="0.15423459"
                              z3="1.05257866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.97827952"
                              y3="1.17556313"
                              z3="0.97876116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67394077"
                              y3="-0.16870349"
                              z3="2.10178621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.22109545"
                              y3="-0.50834825"
                              z3="0.45232225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00019226"
                              y3="-0.5065157"
                              z3="1.69334381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06060728"
                              y3="-0.59125604"
                              z3="2.30742305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06001189"
                              y3="-0.59313912"
                              z3="2.30748341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.291,.2396;-.6721,.2662,-1.9168;.6732,.2652,-1.9168;-1.3703,.4533,-2.7289;1.3718,.4514,-2.7288;1.1125,-.1448,-.6558;-1.1121,-.143,-.6558;-2.4569,-.06,-.2363;-3.1728,-1.2427,.0333;-3.0738,1.1946,-.0893;-4.5019,-1.1472,.4477;-4.4141,1.2458,.3131;-5.1444,.0888,.5913;-5.0591,-2.0665,.6555;-4.8949,2.2227,.4259;2.4572,-.0618,-.2355;3.1728,-1.2446,.0341;3.0739,1.1927,-.0876;4.5016,-1.1494,.4495;4.414,1.2437,.3158;5.144,.0866,.594;5.0586,-2.0688,.6575;4.8947,2.2205,.4294;2.5001,-2.5769,-.137;2.3012,2.4588,-.3513;2.1377,2.6163,-1.4294;-2.5,-2.575,-.1367;-2.1144,-2.6913,-1.1613;-2.3007,2.4606,-.3528;-1.3061,2.4115,.1136;-2.8342,3.3381,.0383;-2.1356,2.6172,-1.4309;2.834,3.336,.0414;1.3058,2.4093,.1135;1.6283,-2.6422,.5352;2.1183,-2.6941,-1.163;3.1883,-3.406,.0787;-3.1893,-3.4041,.0758;-1.6306,-2.6412,.5386;-6.5791,.1569,1.0495;-6.6732,-.1569,2.1016;-6.9814,1.1764,.9669;-7.22,-.5127,.4555;6.5786,.1542,1.0526;6.9783,1.1756,.9788;6.6739,-.1687,2.1018;7.2211,-.5083,.4523;-.0002,-.5065,1.6933;-1.0606,-.5913,2.3074;1.06,-.5931,2.3075;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361382640470</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000270021176 0.000048384269 0.017612185696 0.003542504367</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00001116"
                              y3="-0.29030545"
                              z3="0.2400822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67211966"
                              y3="0.26621564"
                              z3="-1.91644794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67319937"
                              y3="0.26561682"
                              z3="-1.91625435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3703338"
                              y3="0.45327888"
                              z3="-2.72857832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37180555"
                              y3="0.45212774"
                              z3="-2.72816959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249091"
                              y3="-0.14422591"
                              z3="-0.65521966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11212141"
                              y3="-0.14320719"
                              z3="-0.65551862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45696367"
                              y3="-0.06015827"
                              z3="-0.23607891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17256938"
                              y3="-1.24285005"
                              z3="0.03427066">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07406759"
                              y3="1.1943354"
                              z3="-0.08980969">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50174247"
                              y3="-1.14744507"
                              z3="0.44851157">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.414485"
                              y3="1.24549345"
                              z3="0.31247624">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14451742"
                              y3="0.08858427"
                              z3="0.59108739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05863629"
                              y3="-2.06664964"
                              z3="0.65701403">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89536913"
                              y3="2.22234309"
                              z3="0.42474648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45718641"
                              y3="-0.06154492"
                              z3="-0.23513776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17240301"
                              y3="-1.24448435"
                              z3="0.0351654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07441259"
                              y3="1.19277053"
                              z3="-0.08800246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50132189"
                              y3="-1.14950843"
                              z3="0.45028044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41459525"
                              y3="1.2435213"
                              z3="0.31518239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1442342"
                              y3="0.0863715"
                              z3="0.59376454">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05789632"
                              y3="-2.06889608"
                              z3="0.65884631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89557345"
                              y3="2.22024228"
                              z3="0.42821397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49908511"
                              y3="-2.57657763"
                              z3="-0.1346838">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30196647"
                              y3="2.45909313"
                              z3="-0.35191194">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13755771"
                              y3="2.61579709"
                              z3="-1.43004475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49941559"
                              y3="-2.57513342"
                              z3="-0.13448705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11277433"
                              y3="-2.69174056"
                              z3="-1.15873295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30116429"
                              y3="2.46040502"
                              z3="-0.35358775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30683339"
                              y3="2.41181197"
                              z3="0.11358558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83518286"
                              y3="3.33795989"
                              z3="0.03662244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13524418"
                              y3="2.61636151"
                              z3="-1.43160854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83554232"
                              y3="3.3363171"
                              z3="0.03960179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30701168"
                              y3="2.41029503"
                              z3="0.1138629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62853521"
                              y3="-2.64170885"
                              z3="0.53916636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11516863"
                              y3="-2.6936239"
                              z3="-1.15993064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18754294"
                              y3="-3.40582364"
                              z3="0.07963788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18873782"
                              y3="-3.40422684"
                              z3="0.07765753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63061317"
                              y3="-2.64091507"
                              z3="0.54156807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57982165"
                              y3="0.15620202"
                              z3="1.04750466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67797108"
                              y3="-0.17446446"
                              z3="2.09422139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.97697711"
                              y3="1.17912449"
                              z3="0.98026178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.22267156"
                              y3="-0.50055439"
                              z3="0.44089101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57946256"
                              y3="0.1534545"
                              z3="1.05051736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.97461947"
                              y3="1.17739996"
                              z3="0.99064567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67856941"
                              y3="-0.18469603"
                              z3="2.0945174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.22342302"
                              y3="-0.49739627"
                              z3="0.43905445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00029913"
                              y3="-0.50476243"
                              z3="1.69399037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06074074"
                              y3="-0.58955444"
                              z3="2.30802466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05990998"
                              y3="-0.59058597"
                              z3="2.30828357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2903,.2401;-.6721,.2662,-1.9164;.6732,.2656,-1.9163;-1.3703,.4533,-2.7286;1.3718,.4521,-2.7282;1.1125,-.1442,-.6552;-1.1121,-.1432,-.6555;-2.457,-.0602,-.2361;-3.1726,-1.2429,.0343;-3.0741,1.1943,-.0898;-4.5017,-1.1474,.4485;-4.4145,1.2455,.3125;-5.1445,.0886,.5911;-5.0586,-2.0666,.657;-4.8954,2.2223,.4247;2.4572,-.0615,-.2351;3.1724,-1.2445,.0352;3.0744,1.1928,-.088;4.5013,-1.1495,.4503;4.4146,1.2435,.3152;5.1442,.0864,.5938;5.0579,-2.0689,.6588;4.8956,2.2202,.4282;2.4991,-2.5766,-.1347;2.302,2.4591,-.3519;2.1376,2.6158,-1.43;-2.4994,-2.5751,-.1345;-2.1128,-2.6917,-1.1587;-2.3012,2.4604,-.3536;-1.3068,2.4118,.1136;-2.8352,3.338,.0366;-2.1352,2.6164,-1.4316;2.8355,3.3363,.0396;1.307,2.4103,.1139;1.6285,-2.6417,.5392;2.1152,-2.6936,-1.1599;3.1875,-3.4058,.0796;-3.1887,-3.4042,.0777;-1.6306,-2.6409,.5416;-6.5798,.1562,1.0475;-6.678,-.1745,2.0942;-6.977,1.1791,.9803;-7.2227,-.5006,.4409;6.5795,.1535,1.0505;6.9746,1.1774,.9906;6.6786,-.1847,2.0945;7.2234,-.4974,.4391;-.0003,-.5048,1.694;-1.0607,-.5896,2.308;1.0599,-.5906,2.3083;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361382943612</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000444355773 0.000078492902 0.004311393437 0.000890280519</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00005042"
                              y3="-0.29047655"
                              z3="0.24003778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67212302"
                              y3="0.26604975"
                              z3="-1.91649631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67319253"
                              y3="0.26572982"
                              z3="-1.91618927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37030378"
                              y3="0.45317664"
                              z3="-2.72862272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37181518"
                              y3="0.45258645"
                              z3="-2.72799211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248497"
                              y3="-0.14419485"
                              z3="-0.65517561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214898"
                              y3="-0.14368546"
                              z3="-0.65568079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45695998"
                              y3="-0.06043164"
                              z3="-0.2361845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17265079"
                              y3="-1.24301625"
                              z3="0.03436235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07391529"
                              y3="1.19413168"
                              z3="-0.08998366">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50178317"
                              y3="-1.1474407"
                              z3="0.44866524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41429848"
                              y3="1.24546174"
                              z3="0.31236948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14443723"
                              y3="0.08865935"
                              z3="0.59110699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05873568"
                              y3="-2.06656282"
                              z3="0.65735141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89505859"
                              y3="2.22236695"
                              z3="0.42462019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.457154"
                              y3="-0.06148654"
                              z3="-0.23506501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17234436"
                              y3="-1.24440015"
                              z3="0.03544489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07439976"
                              y3="1.1928314"
                              z3="-0.08809979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50124923"
                              y3="-1.1493746"
                              z3="0.45056032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41457829"
                              y3="1.2436204"
                              z3="0.31508577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14419865"
                              y3="0.08650919"
                              z3="0.59382217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0577894"
                              y3="-2.06873223"
                              z3="0.65932499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89555374"
                              y3="2.22034608"
                              z3="0.42802659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49898354"
                              y3="-2.57649577"
                              z3="-0.13405457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30193208"
                              y3="2.45912109"
                              z3="-0.35206106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13686408"
                              y3="2.61540053"
                              z3="-1.43015913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.499611"
                              y3="-2.57537046"
                              z3="-0.13419068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11294442"
                              y3="-2.69213483"
                              z3="-1.15840007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30086783"
                              y3="2.46010568"
                              z3="-0.35376952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30678696"
                              y3="2.41163559"
                              z3="0.11396849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83507736"
                              y3="3.33777769"
                              z3="0.03592064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13434399"
                              y3="2.61573177"
                              z3="-1.43175076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8358371"
                              y3="3.33647253"
                              z3="0.03876493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30725662"
                              y3="2.41057351"
                              z3="0.11434394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62904362"
                              y3="-2.6417975"
                              z3="0.5405916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11405088"
                              y3="-2.69333093"
                              z3="-1.15896547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1877014"
                              y3="-3.40573774"
                              z3="0.07947745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18900382"
                              y3="-3.40437578"
                              z3="0.07804266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63084968"
                              y3="-2.64113947"
                              z3="0.54189951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57981356"
                              y3="0.15644144"
                              z3="1.04721886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6787911"
                              y3="-0.17736968"
                              z3="2.09252071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.97587185"
                              y3="1.17974924"
                              z3="0.98309618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.22305432"
                              y3="-0.49742754"
                              z3="0.43842434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57955728"
                              y3="0.15357353"
                              z3="1.0501275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.97334015"
                              y3="1.17818602"
                              z3="0.99450833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.67971383"
                              y3="-0.18900743"
                              z3="2.09239338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.22401869"
                              y3="-0.49358662"
                              z3="0.43551687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00039476"
                              y3="-0.50470536"
                              z3="1.69397607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06085654"
                              y3="-0.58970989"
                              z3="2.30795133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05980281"
                              y3="-0.59016394"
                              z3="2.30837188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2905,.24;-.6721,.266,-1.9165;.6732,.2657,-1.9162;-1.3703,.4532,-2.7286;1.3718,.4526,-2.728;1.1125,-.1442,-.6552;-1.1121,-.1437,-.6557;-2.457,-.0604,-.2362;-3.1727,-1.243,.0344;-3.0739,1.1941,-.09;-4.5018,-1.1474,.4487;-4.4143,1.2455,.3124;-5.1444,.0887,.5911;-5.0587,-2.0666,.6574;-4.8951,2.2224,.4246;2.4572,-.0615,-.2351;3.1723,-1.2444,.0354;3.0744,1.1928,-.0881;4.5012,-1.1494,.4506;4.4146,1.2436,.3151;5.1442,.0865,.5938;5.0578,-2.0687,.6593;4.8956,2.2203,.428;2.499,-2.5765,-.1341;2.3019,2.4591,-.3521;2.1369,2.6154,-1.4302;-2.4996,-2.5754,-.1342;-2.1129,-2.6921,-1.1584;-2.3009,2.4601,-.3538;-1.3068,2.4116,.114;-2.8351,3.3378,.0359;-2.1343,2.6157,-1.4318;2.8358,3.3365,.0388;1.3073,2.4106,.1143;1.629,-2.6418,.5406;2.1141,-2.6933,-1.159;3.1877,-3.4057,.0795;-3.189,-3.4044,.078;-1.6308,-2.6411,.5419;-6.5798,.1564,1.0472;-6.6788,-.1774,2.0925;-6.9759,1.1797,.9831;-7.2231,-.4974,.4384;6.5796,.1536,1.0501;6.9733,1.1782,.9945;6.6797,-.189,2.0924;7.224,-.4936,.4355;-.0004,-.5047,1.694;-1.0609,-.5897,2.308;1.0598,-.5902,2.3084;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361383333906</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000133331386 0.000024592691 0.006017973197 0.001282261381</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00007197"
                              y3="-0.29053892"
                              z3="0.24005466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67209568"
                              y3="0.26539727"
                              z3="-1.91665375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322434"
                              y3="0.2652193"
                              z3="-1.91628149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37025496"
                              y3="0.45222872"
                              z3="-2.72886971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37187073"
                              y3="0.45189921"
                              z3="-2.72810931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248875"
                              y3="-0.14429929"
                              z3="-0.65512747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214121"
                              y3="-0.14402781"
                              z3="-0.65574492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45695731"
                              y3="-0.06059115"
                              z3="-0.23625797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17277256"
                              y3="-1.24307903"
                              z3="0.03439291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07373941"
                              y3="1.19405231"
                              z3="-0.09007662">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50184306"
                              y3="-1.1473205"
                              z3="0.44884185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41407826"
                              y3="1.24557318"
                              z3="0.31242635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14432858"
                              y3="0.08887822"
                              z3="0.59129272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05887696"
                              y3="-2.06636024"
                              z3="0.65768224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8946971"
                              y3="2.22254589"
                              z3="0.42471351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45714483"
                              y3="-0.06147667"
                              z3="-0.23499963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17236344"
                              y3="-1.24431797"
                              z3="0.0358015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07432501"
                              y3="1.19288897"
                              z3="-0.08823653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50122343"
                              y3="-1.14915037"
                              z3="0.45100817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41447664"
                              y3="1.24381662"
                              z3="0.31504685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14412352"
                              y3="0.08679413"
                              z3="0.59404535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05777237"
                              y3="-2.06843855"
                              z3="0.6600607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89538884"
                              y3="2.22058505"
                              z3="0.4278828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49903664"
                              y3="-2.57647158"
                              z3="-0.13336055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30175348"
                              y3="2.45908493"
                              z3="-0.35234279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13557629"
                              y3="2.6146095"
                              z3="-1.4303986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49989869"
                              y3="-2.57552634"
                              z3="-0.13417601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11376409"
                              y3="-2.69257851"
                              z3="-1.15856196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30052624"
                              y3="2.45990494"
                              z3="-0.35395466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30679873"
                              y3="2.41169416"
                              z3="0.11459529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83505331"
                              y3="3.33778257"
                              z3="0.03485512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1331323"
                              y3="2.61492816"
                              z3="-1.43189793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83615104"
                              y3="3.3366602"
                              z3="0.03734937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30752321"
                              y3="2.41096064"
                              z3="0.1151208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62952076"
                              y3="-2.64190307"
                              z3="0.54183625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11343072"
                              y3="-2.69324783"
                              z3="-1.15802492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1879732"
                              y3="-3.40566878"
                              z3="0.07967691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18926142"
                              y3="-3.40442803"
                              z3="0.07857512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63082072"
                              y3="-2.64121665"
                              z3="0.54151811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57980082"
                              y3="0.15679539"
                              z3="1.04710855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.67998356"
                              y3="-0.18217982"
                              z3="2.0905761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.97406613"
                              y3="1.18099833"
                              z3="0.98787525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.22382549"
                              y3="-0.49281554"
                              z3="0.43466501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57964334"
                              y3="0.15389505"
                              z3="1.04985914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.97134973"
                              y3="1.17964826"
                              z3="1.00013119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68128835"
                              y3="-0.1950254"
                              z3="2.08996465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.22497285"
                              y3="-0.48821921"
                              z3="0.43069118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00046517"
                              y3="-0.50454826"
                              z3="1.69402767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06095256"
                              y3="-0.5895684"
                              z3="2.30795902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05971437"
                              y3="-0.58975974"
                              z3="2.30849228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2905,.2401;-.6721,.2654,-1.9167;.6732,.2652,-1.9163;-1.3703,.4522,-2.7289;1.3719,.4519,-2.7281;1.1125,-.1443,-.6551;-1.1121,-.144,-.6557;-2.457,-.0606,-.2363;-3.1728,-1.2431,.0344;-3.0737,1.1941,-.0901;-4.5018,-1.1473,.4488;-4.4141,1.2456,.3124;-5.1443,.0889,.5913;-5.0589,-2.0664,.6577;-4.8947,2.2225,.4247;2.4571,-.0615,-.235;3.1724,-1.2443,.0358;3.0743,1.1929,-.0882;4.5012,-1.1492,.451;4.4145,1.2438,.315;5.1441,.0868,.594;5.0578,-2.0684,.6601;4.8954,2.2206,.4279;2.499,-2.5765,-.1334;2.3018,2.4591,-.3523;2.1356,2.6146,-1.4304;-2.4999,-2.5755,-.1342;-2.1138,-2.6926,-1.1586;-2.3005,2.4599,-.354;-1.3068,2.4117,.1146;-2.8351,3.3378,.0349;-2.1331,2.6149,-1.4319;2.8362,3.3367,.0373;1.3075,2.411,.1151;1.6295,-2.6419,.5418;2.1134,-2.6932,-1.158;3.188,-3.4057,.0797;-3.1893,-3.4044,.0786;-1.6308,-2.6412,.5415;-6.5798,.1568,1.0471;-6.68,-.1822,2.0906;-6.9741,1.181,.9879;-7.2238,-.4928,.4347;6.5796,.1539,1.0499;6.9713,1.1796,1.0001;6.6813,-.195,2.09;7.225,-.4882,.4307;-.0005,-.5045,1.694;-1.061,-.5896,2.308;1.0597,-.5898,2.3085;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361383513160</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000131483595 0.000023471421 0.008075274284 0.001847692207</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00009575"
                              y3="-0.29060723"
                              z3="0.24004438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67205607"
                              y3="0.264441"
                              z3="-1.91692235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67327237"
                              y3="0.26445455"
                              z3="-1.91646629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37018727"
                              y3="0.45081329"
                              z3="-2.72927327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37194937"
                              y3="0.45082991"
                              z3="-2.72834626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249868"
                              y3="-0.14443938"
                              z3="-0.65510072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.112125"
                              y3="-0.1444876"
                              z3="-0.65586336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45695437"
                              y3="-0.06080887"
                              z3="-0.23639441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17293799"
                              y3="-1.2431696"
                              z3="0.03440966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07349898"
                              y3="1.19394772"
                              z3="-0.09022721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50190624"
                              y3="-1.14715755"
                              z3="0.44911954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41376309"
                              y3="1.24573328"
                              z3="0.31254115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14415289"
                              y3="0.08918603"
                              z3="0.5916235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05903969"
                              y3="-2.06608653"
                              z3="0.65820761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89418097"
                              y3="2.2228032"
                              z3="0.4249096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45714281"
                              y3="-0.06147101"
                              z3="-0.23495692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17239221"
                              y3="-1.24420761"
                              z3="0.03625498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07423931"
                              y3="1.19296678"
                              z3="-0.08847271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50119107"
                              y3="-1.14884375"
                              z3="0.45161731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41434041"
                              y3="1.24408624"
                              z3="0.31496636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14401765"
                              y3="0.08718059"
                              z3="0.59435986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0577403"
                              y3="-2.06803925"
                              z3="0.66108412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89516786"
                              y3="2.22091397"
                              z3="0.4276608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49911184"
                              y3="-2.57644495"
                              z3="-0.13243296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30150571"
                              y3="2.45902721"
                              z3="-0.35275648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1333257"
                              y3="2.61326697"
                              z3="-1.43071963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50029789"
                              y3="-2.57575427"
                              z3="-0.13421136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11490689"
                              y3="-2.69320611"
                              z3="-1.15886165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30006412"
                              y3="2.4596365"
                              z3="-0.3542467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30692736"
                              y3="2.41190288"
                              z3="0.11566059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83516154"
                              y3="3.33782759"
                              z3="0.03309717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13121872"
                              y3="2.61367274"
                              z3="-1.43212184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83680344"
                              y3="3.3369635"
                              z3="0.03495135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30808331"
                              y3="2.41165419"
                              z3="0.11661337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63022229"
                              y3="-2.64207816"
                              z3="0.54357655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11251606"
                              y3="-2.69311528"
                              z3="-1.15673174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1883652"
                              y3="-3.40558578"
                              z3="0.07985977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18963515"
                              y3="-3.40450515"
                              z3="0.07925548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.6307625"
                              y3="-2.64135279"
                              z3="0.54093273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57976109"
                              y3="0.15728997"
                              z3="1.04705128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68188864"
                              y3="-0.19021905"
                              z3="2.08754298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.97102492"
                              y3="1.18299751"
                              z3="0.99595053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2251304"
                              y3="-0.48530761"
                              z3="0.42861378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57972823"
                              y3="0.15439448"
                              z3="1.04960288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.96874516"
                              y3="1.18130997"
                              z3="1.00734749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68336174"
                              y3="-0.20234874"
                              z3="2.08672516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.22610141"
                              y3="-0.48112472"
                              z3="0.42494327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00055064"
                              y3="-0.5043211"
                              z3="1.69406726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06107045"
                              y3="-0.5893413"
                              z3="2.30794667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05960607"
                              y3="-0.58919332"
                              z3="2.30862044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2906,.24;-.6721,.2644,-1.9169;.6733,.2645,-1.9165;-1.3702,.4508,-2.7293;1.3719,.4508,-2.7283;1.1125,-.1444,-.6551;-1.1121,-.1445,-.6559;-2.457,-.0608,-.2364;-3.1729,-1.2432,.0344;-3.0735,1.1939,-.0902;-4.5019,-1.1472,.4491;-4.4138,1.2457,.3125;-5.1442,.0892,.5916;-5.059,-2.0661,.6582;-4.8942,2.2228,.4249;2.4571,-.0615,-.235;3.1724,-1.2442,.0363;3.0742,1.193,-.0885;4.5012,-1.1488,.4516;4.4143,1.2441,.315;5.144,.0872,.5944;5.0577,-2.068,.6611;4.8952,2.2209,.4277;2.4991,-2.5764,-.1324;2.3015,2.459,-.3528;2.1333,2.6133,-1.4307;-2.5003,-2.5758,-.1342;-2.1149,-2.6932,-1.1589;-2.3001,2.4596,-.3542;-1.3069,2.4119,.1157;-2.8352,3.3378,.0331;-2.1312,2.6137,-1.4321;2.8368,3.337,.035;1.3081,2.4117,.1166;1.6302,-2.6421,.5436;2.1125,-2.6931,-1.1567;3.1884,-3.4056,.0799;-3.1896,-3.4045,.0793;-1.6308,-2.6414,.5409;-6.5798,.1573,1.0471;-6.6819,-.1902,2.0875;-6.971,1.183,.996;-7.2251,-.4853,.4286;6.5797,.1544,1.0496;6.9687,1.1813,1.0073;6.6834,-.2023,2.0867;7.2261,-.4811,.4249;-.0006,-.5043,1.6941;-1.0611,-.5893,2.3079;1.0596,-.5892,2.3086;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361383757437</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000091579977 0.000015148178 0.011594316646 0.002653271358</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00011649"
                              y3="-0.29111041"
                              z3="0.23989666">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67202503"
                              y3="0.26313723"
                              z3="-1.91729614">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67330814"
                              y3="0.26325875"
                              z3="-1.9167801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37012992"
                              y3="0.44915975"
                              z3="-2.72974858">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37200714"
                              y3="0.44937489"
                              z3="-2.7287034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11251483"
                              y3="-0.14512512"
                              z3="-0.65523918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11212774"
                              y3="-0.14535968"
                              z3="-0.65611066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45692336"
                              y3="-0.06116166"
                              z3="-0.23656713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17323863"
                              y3="-1.24325727"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07301036"
                              y3="1.19380765"
                              z3="-0.09046277">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50204735"
                              y3="-1.14674765"
                              z3="0.44964897">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41316258"
                              y3="1.24610135"
                              z3="0.31268006">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14385708"
                              y3="0.08985206"
                              z3="0.59211497">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05939589"
                              y3="-2.06545072"
                              z3="0.65917243">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89319386"
                              y3="2.22335269"
                              z3="0.42513922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45710812"
                              y3="-0.06170036"
                              z3="-0.23499789">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17259183"
                              y3="-1.24418015"
                              z3="0.03680748">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07385594"
                              y3="1.19292603"
                              z3="-0.08881615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.5012513"
                              y3="-1.14833765"
                              z3="0.45246335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41386098"
                              y3="1.24452201"
                              z3="0.31493353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14376056"
                              y3="0.08790823"
                              z3="0.59486894">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05794071"
                              y3="-2.06730999"
                              z3="0.66254636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89438089"
                              y3="2.22151097"
                              z3="0.42752598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49962408"
                              y3="-2.57663902"
                              z3="-0.1313785">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30078464"
                              y3="2.45869948"
                              z3="-0.35347228">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13136644"
                              y3="2.61189824"
                              z3="-1.43139638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50103798"
                              y3="-2.57608892"
                              z3="-0.13395499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1165199"
                              y3="-2.69413327"
                              z3="-1.15888825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29918892"
                              y3="2.45920216"
                              z3="-0.35475167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30643796"
                              y3="2.41162939"
                              z3="0.11599793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83445206"
                              y3="3.33774338"
                              z3="0.03156974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12941068"
                              y3="2.61244075"
                              z3="-1.43259684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83643643"
                              y3="3.33703834"
                              z3="0.03285316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30787276"
                              y3="2.41167294"
                              z3="0.1170371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63089218"
                              y3="-2.64232591"
                              z3="0.54484457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11282343"
                              y3="-2.69366412"
                              z3="-1.15556317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18914466"
                              y3="-3.40555232"
                              z3="0.08098386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1904375"
                              y3="-3.40456664"
                              z3="0.08042132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63099088"
                              y3="-2.6416153"
                              z3="0.54055077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57961078"
                              y3="0.15835774"
                              z3="1.04703373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68413831"
                              y3="-0.20082843"
                              z3="2.08345165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.96683067"
                              y3="1.18628561"
                              z3="1.00715912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.22693429"
                              y3="-0.47464091"
                              z3="0.42040688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57967359"
                              y3="0.15547709"
                              z3="1.04941887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.96449766"
                              y3="1.1846614"
                              z3="1.0189418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68593265"
                              y3="-0.21355121"
                              z3="2.08217633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2279908"
                              y3="-0.46992915"
                              z3="0.41610168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00062198"
                              y3="-0.50441059"
                              z3="1.69398139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06116805"
                              y3="-0.58929826"
                              z3="2.30784095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05951807"
                              y3="-0.58895006"
                              z3="2.30862142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2911,.2399;-.672,.2631,-1.9173;.6733,.2633,-1.9168;-1.3701,.4492,-2.7297;1.372,.4494,-2.7287;1.1125,-.1451,-.6552;-1.1121,-.1454,-.6561;-2.4569,-.0612,-.2366;-3.1732,-1.2433,.0346;-3.073,1.1938,-.0905;-4.502,-1.1467,.4496;-4.4132,1.2461,.3127;-5.1439,.0899,.5921;-5.0594,-2.0655,.6592;-4.8932,2.2234,.4251;2.4571,-.0617,-.235;3.1726,-1.2442,.0368;3.0739,1.1929,-.0888;4.5013,-1.1483,.4525;4.4139,1.2445,.3149;5.1438,.0879,.5949;5.0579,-2.0673,.6625;4.8944,2.2215,.4275;2.4996,-2.5766,-.1314;2.3008,2.4587,-.3535;2.1314,2.6119,-1.4314;-2.501,-2.5761,-.134;-2.1165,-2.6941,-1.1589;-2.2992,2.4592,-.3548;-1.3064,2.4116,.116;-2.8345,3.3377,.0316;-2.1294,2.6124,-1.4326;2.8364,3.337,.0329;1.3079,2.4117,.117;1.6309,-2.6423,.5448;2.1128,-2.6937,-1.1556;3.1891,-3.4056,.081;-3.1904,-3.4046,.0804;-1.631,-2.6416,.5406;-6.5796,.1584,1.047;-6.6841,-.2008,2.0835;-6.9668,1.1863,1.0072;-7.2269,-.4746,.4204;6.5797,.1555,1.0494;6.9645,1.1847,1.0189;6.6859,-.2136,2.0822;7.228,-.4699,.4161;-.0006,-.5044,1.694;-1.0612,-.5893,2.3078;1.0595,-.589,2.3086;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361383941088</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000257800099 0.000057499078 0.017439939324 0.003834917900</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
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                       dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="0.67342996"
                              y3="0.26060915"
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                              x3="1.11255149"
                              y3="-0.14645193"
                              z3="-0.65552019">
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                              x3="-1.1120959"
                              y3="-0.14688655"
                              z3="-0.6565733">
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                        <atom elementType="C"
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                              x3="-2.45687326"
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                              x3="-4.50247593"
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                              x3="-4.41190619"
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                              x3="-4.89114473"
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                        </atom>
                        <atom elementType="C"
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                              x3="2.45706061"
                              y3="-0.06213982"
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17308596"
                              y3="-1.24410284"
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07303949"
                              y3="1.19289486"
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50149487"
                              y3="-1.1473091"
                              z3="0.45385097">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41284006"
                              y3="1.24544956"
                              z3="0.3150864">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14326536"
                              y3="0.08938397"
                              z3="0.59588797">
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                              id="a22"
                              x3="5.05854352"
                              y3="-2.06585636"
                              z3="0.6648737">
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                        </atom>
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                              id="a23"
                              x3="4.8927152"
                              y3="2.2227699"
                              z3="0.42759174">
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                        </atom>
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                              id="a24"
                              x3="2.50084735"
                              y3="-2.57702426"
                              z3="-0.12996319">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29917601"
                              y3="2.45807588"
                              z3="-0.35445055">
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                        </atom>
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                              id="a26"
                              x3="2.1264217"
                              y3="2.60888727"
                              z3="-1.43221978">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50275153"
                              y3="-2.57669186"
                              z3="-0.13479067">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12077634"
                              y3="-2.695798"
                              z3="-1.16061714">
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                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29729532"
                              y3="2.45845099"
                              z3="-0.35509552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3055917"
                              y3="2.41130605"
                              z3="0.11795484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83316277"
                              y3="3.33774748"
                              z3="0.02869203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12497234"
                              y3="2.60988978"
                              z3="-1.43280644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83587887"
                              y3="3.33728296"
                              z3="0.02848929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30762083"
                              y3="2.41194689"
                              z3="0.11913877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63234624"
                              y3="-2.64303773"
                              z3="0.54654684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11381848"
                              y3="-2.69456322"
                              z3="-1.15398666">
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                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1909184"
                              y3="-3.40549322"
                              z3="0.08244008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19214522"
                              y3="-3.40464588"
                              z3="0.08176272">
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                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63118427"
                              y3="-2.64221081"
                              z3="0.53780096">
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                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57912897"
                              y3="0.16061599"
                              z3="1.0476655">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6869376"
                              y3="-0.21347663"
                              z3="2.0782036">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.96067591"
                              y3="1.19088861"
                              z3="1.02264025">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.22917181"
                              y3="-0.45916914"
                              z3="0.41098495">
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                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57942895"
                              y3="0.15782093"
                              z3="1.0495808">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.95787832"
                              y3="1.18988843"
                              z3="1.03615602">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68973416"
                              y3="-0.228723"
                              z3="2.07565048">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23063314"
                              y3="-0.45248921"
                              z3="0.40413902">
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                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00078386"
                              y3="-0.50510547"
                              z3="1.69372922">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06139613"
                              y3="-0.58978791"
                              z3="2.30751134">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05930013"
                              y3="-0.58923968"
                              z3="2.3085179">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2922,.2396;-.6719,.2604,-1.9181;.6734,.2606,-1.9175;-1.37,.4454,-2.7309;1.3722,.4459,-2.7296;1.1126,-.1465,-.6555;-1.1121,-.1469,-.6566;-2.4569,-.0618,-.237;-3.1739,-1.2434,.0343;-3.072,1.1936,-.0906;-4.5025,-1.1459,.4501;-4.4119,1.2469,.3133;-5.1433,.0912,.5931;-5.0603,-2.0643,.66;-4.8911,2.2245,.4262;2.4571,-.0621,-.2351;3.1731,-1.2441,.0376;3.073,1.1929,-.0893;4.5015,-1.1473,.4539;4.4128,1.2454,.3151;5.1433,.0894,.5959;5.0585,-2.0659,.6649;4.8927,2.2228,.4276;2.5008,-2.577,-.13;2.2992,2.4581,-.3545;2.1264,2.6089,-1.4322;-2.5028,-2.5767,-.1348;-2.1208,-2.6958,-1.1606;-2.2973,2.4585,-.3551;-1.3056,2.4113,.118;-2.8332,3.3377,.0287;-2.125,2.6099,-1.4328;2.8359,3.3373,.0285;1.3076,2.4119,.1191;1.6323,-2.643,.5465;2.1138,-2.6946,-1.154;3.1909,-3.4055,.0824;-3.1921,-3.4046,.0818;-1.6312,-2.6422,.5378;-6.5791,.1606,1.0477;-6.6869,-.2135,2.0782;-6.9607,1.1909,1.0226;-7.2292,-.4592,.411;6.5794,.1578,1.0496;6.9579,1.1899,1.0362;6.6897,-.2287,2.0757;7.2306,-.4525,.4041;-.0008,-.5051,1.6937;-1.0614,-.5898,2.3075;1.0593,-.5892,2.3085;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361384115077</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000853291837 0.000085014106 0.001397671552 0.000347464701</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00014704"
                              y3="-0.29231104"
                              z3="0.2396779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67195184"
                              y3="0.26045631"
                              z3="-1.91795399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67339194"
                              y3="0.26064119"
                              z3="-1.91737184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37002316"
                              y3="0.44572883"
                              z3="-2.73061944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37213688"
                              y3="0.44602435"
                              z3="-2.72944165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11254385"
                              y3="-0.14663359"
                              z3="-0.65545197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11211327"
                              y3="-0.14695043"
                              z3="-0.65644018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45686597"
                              y3="-0.06176294"
                              z3="-0.23679087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17397109"
                              y3="-1.24334329"
                              z3="0.03453176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07195119"
                              y3="1.1936533"
                              z3="-0.09045356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50252253"
                              y3="-1.14586804"
                              z3="0.45019054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41190429"
                              y3="1.24694547"
                              z3="0.3133001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14334535"
                              y3="0.09123995"
                              z3="0.59298136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06042296"
                              y3="-2.06415366"
                              z3="0.66010154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89112485"
                              y3="2.22456035"
                              z3="0.42613014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45704707"
                              y3="-0.06222854"
                              z3="-0.2350254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17315261"
                              y3="-1.24414993"
                              z3="0.03761555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07295722"
                              y3="1.19283834"
                              z3="-0.08920219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50158324"
                              y3="-1.1472883"
                              z3="0.45376365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41278469"
                              y3="1.24546118"
                              z3="0.31505274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1433036"
                              y3="0.08943459"
                              z3="0.5957519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05870129"
                              y3="-2.06580725"
                              z3="0.66471253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89261359"
                              y3="2.22280565"
                              z3="0.42753042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50100602"
                              y3="-2.57710982"
                              z3="-0.13000298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29906268"
                              y3="2.45799273"
                              z3="-0.35440907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12743772"
                              y3="2.60940923"
                              z3="-1.43224567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50278545"
                              y3="-2.57667699"
                              z3="-0.13441657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12063371"
                              y3="-2.69579322"
                              z3="-1.16015186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.2972279"
                              y3="2.45844597"
                              z3="-0.35495983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30525118"
                              y3="2.41098662"
                              z3="0.11744844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83272917"
                              y3="3.33765869"
                              z3="0.02949894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12558152"
                              y3="2.61030341"
                              z3="-1.43270529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8351709"
                              y3="3.33708534"
                              z3="0.02956578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30705158"
                              y3="2.41138861"
                              z3="0.11809744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63215631"
                              y3="-2.64298898"
                              z3="0.54605838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11454717"
                              y3="-2.69490452"
                              z3="-1.15421811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.190979"
                              y3="-3.40551136"
                              z3="0.08294632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19221842"
                              y3="-3.40461148"
                              z3="0.08203291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63134746"
                              y3="-2.64220257"
                              z3="0.53831368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5792903"
                              y3="0.16067988"
                              z3="1.0472352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68750028"
                              y3="-0.21438587"
                              z3="2.07749867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.96056996"
                              y3="1.19114899"
                              z3="1.02292353">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.22933481"
                              y3="-0.45845751"
                              z3="0.40971679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57951192"
                              y3="0.15794105"
                              z3="1.04928429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.95827642"
                              y3="1.18964256"
                              z3="1.03475835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.68983397"
                              y3="-0.22747942"
                              z3="2.07554743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2304266"
                              y3="-0.45310018"
                              z3="0.40461144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00074429"
                              y3="-0.505275"
                              z3="1.69381986">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06134048"
                              y3="-0.58990978"
                              z3="2.30763436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05935176"
                              y3="-0.58948548"
                              z3="2.3085803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2923,.2397;-.672,.2605,-1.918;.6734,.2606,-1.9174;-1.37,.4457,-2.7306;1.3721,.446,-2.7294;1.1125,-.1466,-.6555;-1.1121,-.147,-.6564;-2.4569,-.0618,-.2368;-3.174,-1.2433,.0345;-3.072,1.1937,-.0905;-4.5025,-1.1459,.4502;-4.4119,1.2469,.3133;-5.1433,.0912,.593;-5.0604,-2.0642,.6601;-4.8911,2.2246,.4261;2.457,-.0622,-.235;3.1732,-1.2441,.0376;3.073,1.1928,-.0892;4.5016,-1.1473,.4538;4.4128,1.2455,.3151;5.1433,.0894,.5958;5.0587,-2.0658,.6647;4.8926,2.2228,.4275;2.501,-2.5771,-.13;2.2991,2.458,-.3544;2.1274,2.6094,-1.4322;-2.5028,-2.5767,-.1344;-2.1206,-2.6958,-1.1602;-2.2972,2.4584,-.355;-1.3053,2.411,.1174;-2.8327,3.3377,.0295;-2.1256,2.6103,-1.4327;2.8352,3.3371,.0296;1.3071,2.4114,.1181;1.6322,-2.643,.5461;2.1145,-2.6949,-1.1542;3.191,-3.4055,.0829;-3.1922,-3.4046,.082;-1.6313,-2.6422,.5383;-6.5793,.1607,1.0472;-6.6875,-.2144,2.0775;-6.9606,1.1911,1.0229;-7.2293,-.4585,.4097;6.5795,.1579,1.0493;6.9583,1.1896,1.0348;6.6898,-.2275,2.0755;7.2304,-.4531,.4046;-.0007,-.5053,1.6938;-1.0613,-.5899,2.3076;1.0594,-.5895,2.3086;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361384439802</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000246946908 0.000046948435 0.003712315115 0.000817409342</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00012354"
                              y3="-0.29227498"
                              z3="0.23975649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67199264"
                              y3="0.26056859"
                              z3="-1.91782231">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67334388"
                              y3="0.26052354"
                              z3="-1.91733461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37009247"
                              y3="0.44597053"
                              z3="-2.73043038">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3720519"
                              y3="0.44583622"
                              z3="-2.72944166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253419"
                              y3="-0.14689399"
                              z3="-0.6554711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1121307"
                              y3="-0.14682153"
                              z3="-0.65629715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45685567"
                              y3="-0.06164282"
                              z3="-0.23661799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17386342"
                              y3="-1.24323125"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07203145"
                              y3="1.19374033"
                              z3="-0.09049431">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50241691"
                              y3="-1.14578333"
                              z3="0.45056555">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41200039"
                              y3="1.2469953"
                              z3="0.31321201">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14336333"
                              y3="0.09128885"
                              z3="0.59304093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06023269"
                              y3="-2.06406917"
                              z3="0.66068947">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89128028"
                              y3="2.22458696"
                              z3="0.42590345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45703479"
                              y3="-0.0623806"
                              z3="-0.23505024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1731681"
                              y3="-1.24426241"
                              z3="0.03769666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07289938"
                              y3="1.1927077"
                              z3="-0.08927858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50157163"
                              y3="-1.14734515"
                              z3="0.45387603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41271675"
                              y3="1.24538802"
                              z3="0.3150184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14326282"
                              y3="0.0894048"
                              z3="0.59578276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05869377"
                              y3="-2.06583416"
                              z3="0.66493946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89250198"
                              y3="2.22275237"
                              z3="0.4274898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50108809"
                              y3="-2.57725712"
                              z3="-0.1299452">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29906291"
                              y3="2.45785101"
                              z3="-0.35470146">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12916013"
                              y3="2.61003997"
                              z3="-1.43264865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50255547"
                              y3="-2.57653176"
                              z3="-0.13359902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1200059"
                              y3="-2.69568369"
                              z3="-1.15914241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29741498"
                              y3="2.45855921"
                              z3="-0.35517182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30497238"
                              y3="2.41076957"
                              z3="0.11615583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83239893"
                              y3="3.33764098"
                              z3="0.03025631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12693641"
                              y3="2.61094512"
                              z3="-1.43299896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83432824"
                              y3="3.3367745"
                              z3="0.03072035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30636673"
                              y3="2.41068645"
                              z3="0.11617355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63150984"
                              y3="-2.64273567"
                              z3="0.54518329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11581308"
                              y3="-2.69562367"
                              z3="-1.15453767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19077261"
                              y3="-3.40556223"
                              z3="0.08419614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19199196"
                              y3="-3.40448625"
                              z3="0.08266617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63137784"
                              y3="-2.641946"
                              z3="0.53944234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57945106"
                              y3="0.16058801"
                              z3="1.04680414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.68865648"
                              y3="-0.21809819"
                              z3="2.07545579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.95978651"
                              y3="1.19136854"
                              z3="1.02597661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.22964411"
                              y3="-0.45550516"
                              z3="0.40677837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57953802"
                              y3="0.15792753"
                              z3="1.0490604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.95751413"
                              y3="1.18973425"
                              z3="1.03725911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69062556"
                              y3="-0.23013722"
                              z3="2.07394939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23058344"
                              y3="-0.45062518"
                              z3="0.4026677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00066206"
                              y3="-0.50503941"
                              z3="1.69392085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06123041"
                              y3="-0.58940479"
                              z3="2.30781153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05945555"
                              y3="-0.58938927"
                              z3="2.30861951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2923,.2398;-.672,.2606,-1.9178;.6733,.2605,-1.9173;-1.3701,.446,-2.7304;1.3721,.4458,-2.7294;1.1125,-.1469,-.6555;-1.1121,-.1468,-.6563;-2.4569,-.0616,-.2366;-3.1739,-1.2432,.035;-3.072,1.1937,-.0905;-4.5024,-1.1458,.4506;-4.412,1.247,.3132;-5.1434,.0913,.593;-5.0602,-2.0641,.6607;-4.8913,2.2246,.4259;2.457,-.0624,-.2351;3.1732,-1.2443,.0377;3.0729,1.1927,-.0893;4.5016,-1.1473,.4539;4.4127,1.2454,.315;5.1433,.0894,.5958;5.0587,-2.0658,.6649;4.8925,2.2228,.4275;2.5011,-2.5773,-.1299;2.2991,2.4579,-.3547;2.1292,2.61,-1.4326;-2.5026,-2.5765,-.1336;-2.12,-2.6957,-1.1591;-2.2974,2.4586,-.3552;-1.305,2.4108,.1162;-2.8324,3.3376,.0303;-2.1269,2.6109,-1.433;2.8343,3.3368,.0307;1.3064,2.4107,.1162;1.6315,-2.6427,.5452;2.1158,-2.6956,-1.1545;3.1908,-3.4056,.0842;-3.192,-3.4045,.0827;-1.6314,-2.6419,.5394;-6.5795,.1606,1.0468;-6.6887,-.2181,2.0755;-6.9598,1.1914,1.026;-7.2296,-.4555,.4068;6.5795,.1579,1.0491;6.9575,1.1897,1.0373;6.6906,-.2301,2.0739;7.2306,-.4506,.4027;-.0007,-.505,1.6939;-1.0612,-.5894,2.3078;1.0595,-.5894,2.3086;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361384731521</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000132681840 0.000023302020 0.005635913315 0.001177407114</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00010681"
                              y3="-0.2922388"
                              z3="0.23994748">
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                        <atom elementType="C"
                              id="a2"
                              x3="-0.67203008"
                              y3="0.26067934"
                              z3="-1.91758081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67329844"
                              y3="0.2604862"
                              z3="-1.91715754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37015024"
                              y3="0.44621986"
                              z3="-2.73013432">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37197593"
                              y3="0.44582065"
                              z3="-2.72927453">
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                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125253"
                              y3="-0.14709899"
                              z3="-0.65535513">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214959"
                              y3="-0.14678389"
                              z3="-0.65607151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45684333"
                              y3="-0.0615824"
                              z3="-0.23636246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17375491"
                              y3="-1.2431607"
                              z3="0.03558385">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07210634"
                              y3="1.19377509"
                              z3="-0.09055278">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50231801"
                              y3="-1.14570539"
                              z3="0.45107687">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41211014"
                              y3="1.24702394"
                              z3="0.31305903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14340779"
                              y3="0.09134512"
                              z3="0.59308161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06005856"
                              y3="-2.06397067"
                              z3="0.66147134">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89145632"
                              y3="2.22460055"
                              z3="0.42551441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45701874"
                              y3="-0.06249646"
                              z3="-0.23494002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17315604"
                              y3="-1.24434697"
                              z3="0.0379701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07286733"
                              y3="1.1926015"
                              z3="-0.08929869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50154917"
                              y3="-1.14738094"
                              z3="0.45411538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41269934"
                              y3="1.24532738"
                              z3="0.31497378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14326248"
                              y3="0.08938958"
                              z3="0.59580636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05866792"
                              y3="-2.06583882"
                              z3="0.66531254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89247362"
                              y3="2.22270376"
                              z3="0.42735606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50109077"
                              y3="-2.57736154"
                              z3="-0.1295619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29909368"
                              y3="2.45773529"
                              z3="-0.35494197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13070991"
                              y3="2.6105833"
                              z3="-1.43301979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50231579"
                              y3="-2.57643761"
                              z3="-0.1324698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11925974"
                              y3="-2.69566815"
                              z3="-1.15778201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29758875"
                              y3="2.45860603"
                              z3="-0.35545018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30470221"
                              y3="2.41053366"
                              z3="0.11488766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83211438"
                              y3="3.33758468"
                              z3="0.03084053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12818303"
                              y3="2.61143717"
                              z3="-1.43337763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83365143"
                              y3="3.33652768"
                              z3="0.03173615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30577221"
                              y3="2.41008521"
                              z3="0.11450475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6310156"
                              y3="-2.64248491"
                              z3="0.54494024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11661212"
                              y3="-2.6961939"
                              z3="-1.15440599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19056451"
                              y3="-3.40559947"
                              z3="0.08546207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19178625"
                              y3="-3.40440243"
                              z3="0.08357896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63146354"
                              y3="-2.64171304"
                              z3="0.54097173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57977402"
                              y3="0.16050126"
                              z3="1.04595211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69054872"
                              y3="-0.2237341"
                              z3="2.07254426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.95851132"
                              y3="1.19212417"
                              z3="1.03009868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23040236"
                              y3="-0.45120531"
                              z3="0.4017588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57975596"
                              y3="0.15787906"
                              z3="1.04838907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.95632607"
                              y3="1.19024851"
                              z3="1.04073175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69220295"
                              y3="-0.23471083"
                              z3="2.07143468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23118155"
                              y3="-0.44687843"
                              z3="0.39865655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00059743"
                              y3="-0.50473176"
                              z3="1.69414138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06114371"
                              y3="-0.58888657"
                              z3="2.30809376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0595419"
                              y3="-0.58912355"
                              z3="2.30879692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2922,.2399;-.672,.2607,-1.9176;.6733,.2605,-1.9172;-1.3702,.4462,-2.7301;1.372,.4458,-2.7293;1.1125,-.1471,-.6554;-1.1121,-.1468,-.6561;-2.4568,-.0616,-.2364;-3.1738,-1.2432,.0356;-3.0721,1.1938,-.0906;-4.5023,-1.1457,.4511;-4.4121,1.247,.3131;-5.1434,.0913,.5931;-5.0601,-2.064,.6615;-4.8915,2.2246,.4255;2.457,-.0625,-.2349;3.1732,-1.2443,.038;3.0729,1.1926,-.0893;4.5015,-1.1474,.4541;4.4127,1.2453,.315;5.1433,.0894,.5958;5.0587,-2.0658,.6653;4.8925,2.2227,.4274;2.5011,-2.5774,-.1296;2.2991,2.4577,-.3549;2.1307,2.6106,-1.433;-2.5023,-2.5764,-.1325;-2.1193,-2.6957,-1.1578;-2.2976,2.4586,-.3555;-1.3047,2.4105,.1149;-2.8321,3.3376,.0308;-2.1282,2.6114,-1.4334;2.8337,3.3365,.0317;1.3058,2.4101,.1145;1.631,-2.6425,.5449;2.1166,-2.6962,-1.1544;3.1906,-3.4056,.0855;-3.1918,-3.4044,.0836;-1.6315,-2.6417,.541;-6.5798,.1605,1.046;-6.6905,-.2237,2.0725;-6.9585,1.1921,1.0301;-7.2304,-.4512,.4018;6.5798,.1579,1.0484;6.9563,1.1902,1.0407;6.6922,-.2347,2.0714;7.2312,-.4469,.3987;-.0006,-.5047,1.6941;-1.0611,-.5889,2.3081;1.0595,-.5891,2.3088;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361384957343</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000309093324 0.000028538486 0.007888403395 0.001703232594</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00011049"
                              y3="-0.29243646"
                              z3="0.23984083">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67200651"
                              y3="0.25978331"
                              z3="-1.91787725">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67332798"
                              y3="0.25957627"
                              z3="-1.9174473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37011818"
                              y3="0.44501521"
                              z3="-2.73051087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37201796"
                              y3="0.44457207"
                              z3="-2.72963799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253827"
                              y3="-0.14755237"
                              z3="-0.65549435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214364"
                              y3="-0.14720306"
                              z3="-0.65622373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45684456"
                              y3="-0.06173757"
                              z3="-0.23652399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17394191"
                              y3="-1.24318189"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07187404"
                              y3="1.19373578"
                              z3="-0.09075021">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50241882"
                              y3="-1.14546544"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41181221"
                              y3="1.24725498"
                              z3="0.31308923">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14326589"
                              y3="0.09172835"
                              z3="0.59331547">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06025308"
                              y3="-2.06361629"
                              z3="0.66196327">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89093356"
                              y3="2.22493423"
                              z3="0.42566062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4570248"
                              y3="-0.06267292"
                              z3="-0.23506706">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17330839"
                              y3="-1.24436276"
                              z3="0.03820456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07267195"
                              y3="1.19254446"
                              z3="-0.0896337">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50162191"
                              y3="-1.14710526"
                              z3="0.45453089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41244282"
                              y3="1.24556545"
                              z3="0.31483248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14313693"
                              y3="0.08980278"
                              z3="0.59602557">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05880399"
                              y3="-2.06542904"
                              z3="0.66616763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89201592"
                              y3="2.22304626"
                              z3="0.42718951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50142496"
                              y3="-2.57752288"
                              z3="-0.12898155">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29868618"
                              y3="2.4575064"
                              z3="-0.35547823">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12947296"
                              y3="2.60970071"
                              z3="-1.4334687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50272617"
                              y3="-2.57660097"
                              z3="-0.13241306">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12020809"
                              y3="-2.69621648"
                              z3="-1.15790762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29714289"
                              y3="2.45841189"
                              z3="-0.35576675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30456837"
                              y3="2.4104953"
                              z3="0.11518809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83181766"
                              y3="3.33758977"
                              z3="0.0297994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12705514"
                              y3="2.61071967"
                              z3="-1.43362926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83344392"
                              y3="3.33651858"
                              z3="0.03030235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3057489"
                              y3="2.41010035"
                              z3="0.11471327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63128478"
                              y3="-2.6425568"
                              z3="0.5454444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11709358"
                              y3="-2.6967409"
                              z3="-1.15382686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19097751"
                              y3="-3.40560266"
                              z3="0.08638225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19221674"
                              y3="-3.40440857"
                              z3="0.08421558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63154387"
                              y3="-2.64179683"
                              z3="0.54063918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57963612"
                              y3="0.16111907"
                              z3="1.04614356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.6917882"
                              y3="-0.23062982"
                              z3="2.0698682">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.95575755"
                              y3="1.19397623"
                              z3="1.03797769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23151854"
                              y3="-0.4441632"
                              z3="0.39702244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.57965152"
                              y3="0.15855002"
                              z3="1.04848148">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.95360869"
                              y3="1.19215086"
                              z3="1.04862016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69355024"
                              y3="-0.24162762"
                              z3="2.06854786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23226951"
                              y3="-0.43964881"
                              z3="0.39374723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00062133"
                              y3="-0.5046189"
                              z3="1.69408623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.061181"
                              y3="-0.58856767"
                              z3="2.30804906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05951046"
                              y3="-0.58884949"
                              z3="2.30877938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2924,.2398;-.672,.2598,-1.9179;.6733,.2596,-1.9174;-1.3701,.445,-2.7305;1.372,.4446,-2.7296;1.1125,-.1476,-.6555;-1.1121,-.1472,-.6562;-2.4568,-.0617,-.2365;-3.1739,-1.2432,.0356;-3.0719,1.1937,-.0908;-4.5024,-1.1455,.4513;-4.4118,1.2473,.3131;-5.1433,.0917,.5933;-5.0603,-2.0636,.662;-4.8909,2.2249,.4257;2.457,-.0627,-.2351;3.1733,-1.2444,.0382;3.0727,1.1925,-.0896;4.5016,-1.1471,.4545;4.4124,1.2456,.3148;5.1431,.0898,.596;5.0588,-2.0654,.6662;4.892,2.223,.4272;2.5014,-2.5775,-.129;2.2987,2.4575,-.3555;2.1295,2.6097,-1.4335;-2.5027,-2.5766,-.1324;-2.1202,-2.6962,-1.1579;-2.2971,2.4584,-.3558;-1.3046,2.4105,.1152;-2.8318,3.3376,.0298;-2.1271,2.6107,-1.4336;2.8334,3.3365,.0303;1.3057,2.4101,.1147;1.6313,-2.6426,.5454;2.1171,-2.6967,-1.1538;3.191,-3.4056,.0864;-3.1922,-3.4044,.0842;-1.6315,-2.6418,.5406;-6.5796,.1611,1.0461;-6.6918,-.2306,2.0699;-6.9558,1.194,1.038;-7.2315,-.4442,.397;6.5797,.1586,1.0485;6.9536,1.1922,1.0486;6.6936,-.2416,2.0685;7.2323,-.4396,.3937;-.0006,-.5046,1.6941;-1.0612,-.5886,2.308;1.0595,-.5888,2.3088;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361385063874</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000337105536 0.000061704249 0.009660668220 0.002459676917</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00002132"
                              y3="-0.29212072"
                              z3="0.24055151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67214013"
                              y3="0.26093193"
                              z3="-1.91683552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67316506"
                              y3="0.25996291"
                              z3="-1.91672641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37035104"
                              y3="0.44684573"
                              z3="-2.7292221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37173133"
                              y3="0.44499275"
                              z3="-2.72898763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125061"
                              y3="-0.14805918"
                              z3="-0.65509064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11219228"
                              y3="-0.14642179"
                              z3="-0.65526158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45681208"
                              y3="-0.06122289"
                              z3="-0.23551312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17340513"
                              y3="-1.24279852"
                              z3="0.03750137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07241099"
                              y3="1.19403864"
                              z3="-0.09070183">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50202674"
                              y3="-1.14537205"
                              z3="0.45262837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41253511"
                              y3="1.24721443"
                              z3="0.31257973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14360137"
                              y3="0.09158464"
                              z3="0.59318522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05949724"
                              y3="-2.06359941"
                              z3="0.66386319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8921188"
                              y3="2.2247298"
                              z3="0.42432752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45699628"
                              y3="-0.06306026"
                              z3="-0.23471525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1732527"
                              y3="-1.2447586"
                              z3="0.03865697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07267302"
                              y3="1.19212157"
                              z3="-0.08939818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50159561"
                              y3="-1.14755373"
                              z3="0.45475528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41253038"
                              y3="1.24508794"
                              z3="0.31486517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14324596"
                              y3="0.08934033"
                              z3="0.59588541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05876436"
                              y3="-2.06587821"
                              z3="0.66639281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89216339"
                              y3="2.22254692"
                              z3="0.42708513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50136347"
                              y3="-2.57789888"
                              z3="-0.1287138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29903812"
                              y3="2.45718751"
                              z3="-0.35577298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13632595"
                              y3="2.61257296"
                              z3="-1.43427658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50150919"
                              y3="-2.57598458"
                              z3="-0.1289571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11690034"
                              y3="-2.69546937"
                              z3="-1.15356214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29825659"
                              y3="2.45893479"
                              z3="-0.35632819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30369677"
                              y3="2.40973382"
                              z3="0.11019895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83099182"
                              y3="3.33750194"
                              z3="0.03329391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13295137"
                              y3="2.61352249"
                              z3="-1.43459765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83081961"
                              y3="3.33546212"
                              z3="0.03569817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30341356"
                              y3="2.40763115"
                              z3="0.10829701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62894899"
                              y3="-2.64160393"
                              z3="0.54280941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12068603"
                              y3="-2.69870034"
                              z3="-1.15475428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1898885"
                              y3="-3.40583456"
                              z3="0.09026483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19105362"
                              y3="-3.4040046"
                              z3="0.08644871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63163874"
                              y3="-2.64078236"
                              z3="0.54570826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58075445"
                              y3="0.16032536"
                              z3="1.0435053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69610589"
                              y3="-0.24024462"
                              z3="2.06342273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9548276"
                              y3="1.19403088"
                              z3="1.04283966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23255781"
                              y3="-0.43791879"
                              z3="0.38736177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.580314"
                              y3="0.15791257"
                              z3="1.04658015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.95229116"
                              y3="1.19197351"
                              z3="1.05269457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69686028"
                              y3="-0.2490921"
                              z3="2.06341445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23309407"
                              y3="-0.43429161"
                              z3="0.38650835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00031304"
                              y3="-0.50380841"
                              z3="1.69483137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06077375"
                              y3="-0.58699025"
                              z3="2.30904371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05990488"
                              y3="-0.58863359"
                              z3="2.30926773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2921,.2406;-.6721,.2609,-1.9168;.6732,.26,-1.9167;-1.3704,.4468,-2.7292;1.3717,.445,-2.729;1.1125,-.1481,-.6551;-1.1122,-.1464,-.6553;-2.4568,-.0612,-.2355;-3.1734,-1.2428,.0375;-3.0724,1.194,-.0907;-4.502,-1.1454,.4526;-4.4125,1.2472,.3126;-5.1436,.0916,.5932;-5.0595,-2.0636,.6639;-4.8921,2.2247,.4243;2.457,-.0631,-.2347;3.1733,-1.2448,.0387;3.0727,1.1921,-.0894;4.5016,-1.1476,.4548;4.4125,1.2451,.3149;5.1432,.0893,.5959;5.0588,-2.0659,.6664;4.8922,2.2225,.4271;2.5014,-2.5779,-.1287;2.299,2.4572,-.3558;2.1363,2.6126,-1.4343;-2.5015,-2.576,-.129;-2.1169,-2.6955,-1.1536;-2.2983,2.4589,-.3563;-1.3037,2.4097,.1102;-2.831,3.3375,.0333;-2.133,2.6135,-1.4346;2.8308,3.3355,.0357;1.3034,2.4076,.1083;1.6289,-2.6416,.5428;2.1207,-2.6987,-1.1548;3.1899,-3.4058,.0903;-3.1911,-3.404,.0864;-1.6316,-2.6408,.5457;-6.5808,.1603,1.0435;-6.6961,-.2402,2.0634;-6.9548,1.194,1.0428;-7.2326,-.4379,.3874;6.5803,.1579,1.0466;6.9523,1.192,1.0527;6.6969,-.2491,2.0634;7.2331,-.4343,.3865;-.0003,-.5038,1.6948;-1.0608,-.587,2.309;1.0599,-.5886,2.3093;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361385188337</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000797126608 0.000078791179 0.013180921087 0.003415129398</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00011973"
                              y3="-0.29497133"
                              z3="0.23953297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67199815"
                              y3="0.25642019"
                              z3="-1.91842907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67332714"
                              y3="0.25586709"
                              z3="-1.91808472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37012366"
                              y3="0.44129347"
                              z3="-2.73113905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37201407"
                              y3="0.44016641"
                              z3="-2.73043654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11255449"
                              y3="-0.15057418"
                              z3="-0.65589904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11218098"
                              y3="-0.14961108"
                              z3="-0.65649037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45671501"
                              y3="-0.06251411"
                              z3="-0.23646251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17512717"
                              y3="-1.24312644"
                              z3="0.03572316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07010743"
                              y3="1.19365303"
                              z3="-0.09019421">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.5032938"
                              y3="-1.14389347"
                              z3="0.45197416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.40982436"
                              y3="1.24872999"
                              z3="0.31422814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14259644"
                              y3="0.09405468"
                              z3="0.59439972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06210961"
                              y3="-2.06138098"
                              z3="0.66292119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88765404"
                              y3="2.22696355"
                              z3="0.42734878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45686527"
                              y3="-0.06386031"
                              z3="-0.23513187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17444373"
                              y3="-1.24456268"
                              z3="0.03897688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07090364"
                              y3="1.19215461"
                              z3="-0.08990956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.5024504"
                              y3="-1.14553837"
                              z3="0.45583415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4104459"
                              y3="1.24696331"
                              z3="0.31511865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14245069"
                              y3="0.09220519"
                              z3="0.59696762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06059326"
                              y3="-2.06309035"
                              z3="0.66829346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88874101"
                              y3="2.22507408"
                              z3="0.42743622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50426371"
                              y3="-2.57862708"
                              z3="-0.12803796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29556731"
                              y3="2.45610123"
                              z3="-0.3566347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12791219"
                              y3="2.60828463"
                              z3="-1.43477223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.5055457"
                              y3="-2.57729792"
                              z3="-0.13285172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12625117"
                              y3="-2.69829692"
                              z3="-1.15934617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29392591"
                              y3="2.45740278"
                              z3="-0.35530473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30126823"
                              y3="2.40820711"
                              z3="0.11521077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82731346"
                              y3="3.33718685"
                              z3="0.03056136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12410938"
                              y3="2.60959918"
                              z3="-1.43316729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82843835"
                              y3="3.33572651"
                              z3="0.03014248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30201562"
                              y3="2.40727679"
                              z3="0.11188049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63229936"
                              y3="-2.64354796"
                              z3="0.54398668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12315978"
                              y3="-2.6999072"
                              z3="-1.15385133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19403283"
                              y3="-3.40566289"
                              z3="0.09054415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19515793"
                              y3="-3.40427618"
                              z3="0.08649978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63256429"
                              y3="-2.64268735"
                              z3="0.53776304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.57924017"
                              y3="0.16483741"
                              z3="1.04608221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69572251"
                              y3="-0.24459357"
                              z3="2.06256986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9488221"
                              y3="1.20033898"
                              z3="1.05521623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23393418"
                              y3="-0.42473787"
                              z3="0.38483091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5791989"
                              y3="0.16272698"
                              z3="1.04837266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.94745175"
                              y3="1.19792541"
                              z3="1.0625866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69709402"
                              y3="-0.25142745"
                              z3="2.06185891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23406438"
                              y3="-0.4219233"
                              z3="0.38424087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0006579"
                              y3="-0.50708235"
                              z3="1.69378332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06123291"
                              y3="-0.5904789"
                              z3="2.30778789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05943802"
                              y3="-0.59140589"
                              z3="2.30852158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.295,.2395;-.672,.2564,-1.9184;.6733,.2559,-1.9181;-1.3701,.4413,-2.7311;1.372,.4402,-2.7304;1.1126,-.1506,-.6559;-1.1122,-.1496,-.6565;-2.4567,-.0625,-.2365;-3.1751,-1.2431,.0357;-3.0701,1.1937,-.0902;-4.5033,-1.1439,.452;-4.4098,1.2487,.3142;-5.1426,.0941,.5944;-5.0621,-2.0614,.6629;-4.8877,2.227,.4273;2.4569,-.0639,-.2351;3.1744,-1.2446,.039;3.0709,1.1922,-.0899;4.5025,-1.1455,.4558;4.4104,1.247,.3151;5.1425,.0922,.597;5.0606,-2.0631,.6683;4.8887,2.2251,.4274;2.5043,-2.5786,-.128;2.2956,2.4561,-.3566;2.1279,2.6083,-1.4348;-2.5055,-2.5773,-.1329;-2.1263,-2.6983,-1.1593;-2.2939,2.4574,-.3553;-1.3013,2.4082,.1152;-2.8273,3.3372,.0306;-2.1241,2.6096,-1.4332;2.8284,3.3357,.0301;1.302,2.4073,.1119;1.6323,-2.6435,.544;2.1232,-2.6999,-1.1539;3.194,-3.4057,.0905;-3.1952,-3.4043,.0865;-1.6326,-2.6427,.5378;-6.5792,.1648,1.0461;-6.6957,-.2446,2.0626;-6.9488,1.2003,1.0552;-7.2339,-.4247,.3848;6.5792,.1627,1.0484;6.9475,1.1979,1.0626;6.6971,-.2514,2.0619;7.2341,-.4219,.3842;-.0007,-.5071,1.6938;-1.0612,-.5905,2.3078;1.0594,-.5914,2.3085;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361385033806</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.001427289537 0.000122563310 0.004745265600 0.001131361018</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00008695"
                              y3="-0.29398908"
                              z3="0.23998164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67202791"
                              y3="0.25793069"
                              z3="-1.91780217">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67329289"
                              y3="0.25729734"
                              z3="-1.91751379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37017382"
                              y3="0.44311613"
                              z3="-2.73042004">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3719508"
                              y3="0.44186312"
                              z3="-2.72982556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11254803"
                              y3="-0.14964455"
                              z3="-0.65550218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11217571"
                              y3="-0.14855253"
                              z3="-0.65598884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4567618"
                              y3="-0.06211345"
                              z3="-0.23610503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17456408"
                              y3="-1.24304943"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07093212"
                              y3="1.19375888"
                              z3="-0.09042409">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50291656"
                              y3="-1.14441385"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41081255"
                              y3="1.24820306"
                              z3="0.31353138">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14301514"
                              y3="0.09320793"
                              z3="0.59387104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06127979"
                              y3="-2.06215218"
                              z3="0.66323009">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88925972"
                              y3="2.22620143"
                              z3="0.42609796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45693159"
                              y3="-0.06355362"
                              z3="-0.2348925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17405523"
                              y3="-1.24460931"
                              z3="0.03893553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07155063"
                              y3="1.19216872"
                              z3="-0.08965231">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50220093"
                              y3="-1.1462195"
                              z3="0.45546818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4112256"
                              y3="1.24633384"
                              z3="0.31504249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14279532"
                              y3="0.09122926"
                              z3="0.5965527">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.06000963"
                              y3="-2.06404185"
                              z3="0.66762451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88999424"
                              y3="2.22421755"
                              z3="0.42730949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50325498"
                              y3="-2.57835014"
                              z3="-0.12813315">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29676429"
                              y3="2.45650263"
                              z3="-0.3561468">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13019403"
                              y3="2.60954249"
                              z3="-1.43437959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50419151"
                              y3="-2.57690975"
                              z3="-0.13139582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.122918"
                              y3="-2.69740904"
                              z3="-1.15721356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29543738"
                              y3="2.45790136"
                              z3="-0.35571582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30229452"
                              y3="2.40888222"
                              z3="0.11383714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82882457"
                              y3="3.33732002"
                              z3="0.03103517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12673626"
                              y3="2.61067707"
                              z3="-1.43370092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82955979"
                              y3="3.33572006"
                              z3="0.03175991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30273662"
                              y3="2.40759679"
                              z3="0.11142448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63132568"
                              y3="-2.64292523"
                              z3="0.54397105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12199031"
                              y3="-2.69934999"
                              z3="-1.15392068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19266502"
                              y3="-3.4057251"
                              z3="0.09030418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19385831"
                              y3="-3.40422187"
                              z3="0.08650244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63235156"
                              y3="-2.64213021"
                              z3="0.54074201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5798819"
                              y3="0.1633622"
                              z3="1.04498412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69615933"
                              y3="-0.24270534"
                              z3="2.0626451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.95091274"
                              y3="1.1981037"
                              z3="1.05047096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23354291"
                              y3="-0.42924151"
                              z3="0.38566438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5797501"
                              y3="0.16105508"
                              z3="1.04745618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.94867707"
                              y3="1.19622609"
                              z3="1.06028827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69769988"
                              y3="-0.25227435"
                              z3="2.06164796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23411895"
                              y3="-0.42497047"
                              z3="0.38341908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00054854"
                              y3="-0.50598738"
                              z3="1.69424053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06108761"
                              y3="-0.58935796"
                              z3="2.30830981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05958926"
                              y3="-0.59043661"
                              z3="2.30888181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.294,.24;-.672,.2579,-1.9178;.6733,.2573,-1.9175;-1.3702,.4431,-2.7304;1.372,.4419,-2.7298;1.1125,-.1496,-.6555;-1.1122,-.1486,-.656;-2.4568,-.0621,-.2361;-3.1746,-1.243,.0364;-3.0709,1.1938,-.0904;-4.5029,-1.1444,.4522;-4.4108,1.2482,.3135;-5.143,.0932,.5939;-5.0613,-2.0622,.6632;-4.8893,2.2262,.4261;2.4569,-.0636,-.2349;3.1741,-1.2446,.0389;3.0716,1.1922,-.0897;4.5022,-1.1462,.4555;4.4112,1.2463,.315;5.1428,.0912,.5966;5.06,-2.064,.6676;4.89,2.2242,.4273;2.5033,-2.5784,-.1281;2.2968,2.4565,-.3561;2.1302,2.6095,-1.4344;-2.5042,-2.5769,-.1314;-2.1229,-2.6974,-1.1572;-2.2954,2.4579,-.3557;-1.3023,2.4089,.1138;-2.8288,3.3373,.031;-2.1267,2.6107,-1.4337;2.8296,3.3357,.0318;1.3027,2.4076,.1114;1.6313,-2.6429,.544;2.122,-2.6993,-1.1539;3.1927,-3.4057,.0903;-3.1939,-3.4042,.0865;-1.6324,-2.6421,.5407;-6.5799,.1634,1.045;-6.6962,-.2427,2.0626;-6.9509,1.1981,1.0505;-7.2335,-.4292,.3857;6.5798,.1611,1.0475;6.9487,1.1962,1.0603;6.6977,-.2523,2.0616;7.2341,-.425,.3834;-.0005,-.506,1.6942;-1.0611,-.5894,2.3083;1.0596,-.5904,2.3089;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361385527108</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000462257377 0.000071755305 0.007834503850 0.001635637732</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00004029"
                              y3="-0.29257516"
                              z3="0.24047364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67202677"
                              y3="0.25894243"
                              z3="-1.91737778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67330465"
                              y3="0.25844888"
                              z3="-1.91710239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37018848"
                              y3="0.44399764"
                              z3="-2.73001766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37196294"
                              y3="0.44303329"
                              z3="-2.72943524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11257104"
                              y3="-0.14840615"
                              z3="-0.65508059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11213478"
                              y3="-0.14753162"
                              z3="-0.65552886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45687161"
                              y3="-0.0618247"
                              z3="-0.23596225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17401027"
                              y3="-1.24310382"
                              z3="0.0370306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07194257"
                              y3="1.1937675"
                              z3="-0.09112821">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50254927"
                              y3="-1.14504925"
                              z3="0.45246463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41198749"
                              y3="1.2475937"
                              z3="0.31243727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14352923"
                              y3="0.09227714"
                              z3="0.59324993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06033128"
                              y3="-2.06304599"
                              z3="0.66402933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89106853"
                              y3="2.22538434"
                              z3="0.42443094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45709961"
                              y3="-0.06310378"
                              z3="-0.23478907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1736003"
                              y3="-1.24455683"
                              z3="0.0390628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07251957"
                              y3="1.19228144"
                              z3="-0.08986986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50192129"
                              y3="-1.14687445"
                              z3="0.4552421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41234582"
                              y3="1.24572431"
                              z3="0.3144533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14331254"
                              y3="0.09022548"
                              z3="0.5959327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05919048"
                              y3="-2.06499989"
                              z3="0.66754299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89167975"
                              y3="2.22335756"
                              z3="0.42658601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50190747"
                              y3="-2.57794343"
                              z3="-0.12732248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29830652"
                              y3="2.45704989"
                              z3="-0.35601769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1309964"
                              y3="2.61010483"
                              z3="-1.43418103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50275724"
                              y3="-2.57672009"
                              z3="-0.12956809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11918595"
                              y3="-2.6969761"
                              z3="-1.15466713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29718121"
                              y3="2.45833605"
                              z3="-0.35667908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30418824"
                              y3="2.41019931"
                              z3="0.1133251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83134728"
                              y3="3.33754389"
                              z3="0.02948638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12810412"
                              y3="2.61081256"
                              z3="-1.43467197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83193677"
                              y3="3.33598335"
                              z3="0.03142951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30458232"
                              y3="2.408768"
                              z3="0.11235222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63091233"
                              y3="-2.64221819"
                              z3="0.54605238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11903314"
                              y3="-2.69846074"
                              z3="-1.15253406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19119381"
                              y3="-3.40575773"
                              z3="0.08993476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19262448"
                              y3="-3.40430574"
                              z3="0.08684986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63217074"
                              y3="-2.64167105"
                              z3="0.54438883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58063753"
                              y3="0.16182139"
                              z3="1.04384019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.69834034"
                              y3="-0.24897305"
                              z3="2.05927976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.95031073"
                              y3="1.19675009"
                              z3="1.05436817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23437356"
                              y3="-0.42663146"
                              z3="0.3814749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58048246"
                              y3="0.15923598"
                              z3="1.04633094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.94796127"
                              y3="1.19488526"
                              z3="1.06539349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.69984868"
                              y3="-0.26010885"
                              z3="2.05797447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23499966"
                              y3="-0.42189702"
                              z3="0.37839734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00043474"
                              y3="-0.50407373"
                              z3="1.69481475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06095289"
                              y3="-0.58734839"
                              z3="2.30895903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05975041"
                              y3="-0.58828375"
                              z3="2.30939687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2926,.2405;-.672,.2589,-1.9174;.6733,.2584,-1.9171;-1.3702,.444,-2.73;1.372,.443,-2.7294;1.1126,-.1484,-.6551;-1.1121,-.1475,-.6555;-2.4569,-.0618,-.236;-3.174,-1.2431,.037;-3.0719,1.1938,-.0911;-4.5025,-1.145,.4525;-4.412,1.2476,.3124;-5.1435,.0923,.5932;-5.0603,-2.063,.664;-4.8911,2.2254,.4244;2.4571,-.0631,-.2348;3.1736,-1.2446,.0391;3.0725,1.1923,-.0899;4.5019,-1.1469,.4552;4.4123,1.2457,.3145;5.1433,.0902,.5959;5.0592,-2.065,.6675;4.8917,2.2234,.4266;2.5019,-2.5779,-.1273;2.2983,2.457,-.356;2.131,2.6101,-1.4342;-2.5028,-2.5767,-.1296;-2.1192,-2.697,-1.1547;-2.2972,2.4583,-.3567;-1.3042,2.4102,.1133;-2.8313,3.3375,.0295;-2.1281,2.6108,-1.4347;2.8319,3.336,.0314;1.3046,2.4088,.1124;1.6309,-2.6422,.5461;2.119,-2.6985,-1.1525;3.1912,-3.4058,.0899;-3.1926,-3.4043,.0868;-1.6322,-2.6417,.5444;-6.5806,.1618,1.0438;-6.6983,-.249,2.0593;-6.9503,1.1968,1.0544;-7.2344,-.4266,.3815;6.5805,.1592,1.0463;6.948,1.1949,1.0654;6.6998,-.2601,2.058;7.235,-.4219,.3784;-.0004,-.5041,1.6948;-1.061,-.5873,2.309;1.0598,-.5883,2.3094;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361385849672</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000441563260 0.000058103450 0.010704666789 0.002350404171</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00003917"
                              y3="-0.29208366"
                              z3="0.24080343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67202453"
                              y3="0.25897964"
                              z3="-1.91715196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67330382"
                              y3="0.25835194"
                              z3="-1.91690995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37018601"
                              y3="0.44390849"
                              z3="-2.72983007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37195331"
                              y3="0.44268935"
                              z3="-2.72931185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11256113"
                              y3="-0.1483681"
                              z3="-0.65483587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11213575"
                              y3="-0.14726028"
                              z3="-0.65521612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45687785"
                              y3="-0.06170355"
                              z3="-0.23571179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17370934"
                              y3="-1.24303423"
                              z3="0.03793674">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07225545"
                              y3="1.19379082"
                              z3="-0.09146138">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50224864"
                              y3="-1.14511106"
                              z3="0.45336689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41230947"
                              y3="1.24746222"
                              z3="0.31210552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14357091"
                              y3="0.09210975"
                              z3="0.5934456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0597631"
                              y3="-2.06313375"
                              z3="0.66550418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89161498"
                              y3="2.2251783"
                              z3="0.42371855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45709693"
                              y3="-0.0631463"
                              z3="-0.23457094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17340297"
                              y3="-1.24464807"
                              z3="0.03965237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07268376"
                              y3="1.1921732"
                              z3="-0.08991946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50170754"
                              y3="-1.14707614"
                              z3="0.45587686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41250519"
                              y3="1.24549697"
                              z3="0.31446209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14330641"
                              y3="0.08996486"
                              z3="0.59618895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05880391"
                              y3="-2.06522853"
                              z3="0.66851889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89196812"
                              y3="2.22308158"
                              z3="0.42644904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50148353"
                              y3="-2.5779627"
                              z3="-0.12638199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29871485"
                              y3="2.45702114"
                              z3="-0.35642163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13266663"
                              y3="2.61049917"
                              z3="-1.43476018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50209441"
                              y3="-2.57654168"
                              z3="-0.12785879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11777137"
                              y3="-2.69691836"
                              z3="-1.15262733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29780823"
                              y3="2.45844135"
                              z3="-0.35754344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30437487"
                              y3="2.41033657"
                              z3="0.11156976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83173823"
                              y3="3.33758127"
                              z3="0.02916973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12973992"
                              y3="2.61106079"
                              z3="-1.43569867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83194172"
                              y3="3.33583141"
                              z3="0.03195182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30443807"
                              y3="2.40856262"
                              z3="0.11082102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63028797"
                              y3="-2.64180908"
                              z3="0.54675896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11890075"
                              y3="-2.69881451"
                              z3="-1.15165899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19054485"
                              y3="-3.40581954"
                              z3="0.09139048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19191432"
                              y3="-3.40423119"
                              z3="0.08828268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63196303"
                              y3="-2.64114063"
                              z3="0.5466869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58109283"
                              y3="0.16144106"
                              z3="1.04271601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.70161278"
                              y3="-0.25948213"
                              z3="2.05366807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.94774719"
                              y3="1.19742044"
                              z3="1.06294861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23568144"
                              y3="-0.41813382"
                              z3="0.37301621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58090579"
                              y3="0.15883458"
                              z3="1.0452464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.94514462"
                              y3="1.19553645"
                              z3="1.07413595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.70323467"
                              y3="-0.27081352"
                              z3="2.052325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23639983"
                              y3="-0.4131653"
                              z3="0.36981267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0004124"
                              y3="-0.50298637"
                              z3="1.69521659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06092704"
                              y3="-0.5859473"
                              z3="2.30940331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05978652"
                              y3="-0.58711082"
                              z3="2.3097729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2921,.2408;-.672,.259,-1.9172;.6733,.2584,-1.9169;-1.3702,.4439,-2.7298;1.372,.4427,-2.7293;1.1126,-.1484,-.6548;-1.1121,-.1473,-.6552;-2.4569,-.0617,-.2357;-3.1737,-1.243,.0379;-3.0723,1.1938,-.0915;-4.5022,-1.1451,.4534;-4.4123,1.2475,.3121;-5.1436,.0921,.5934;-5.0598,-2.0631,.6655;-4.8916,2.2252,.4237;2.4571,-.0631,-.2346;3.1734,-1.2446,.0397;3.0727,1.1922,-.0899;4.5017,-1.1471,.4559;4.4125,1.2455,.3145;5.1433,.09,.5962;5.0588,-2.0652,.6685;4.892,2.2231,.4264;2.5015,-2.578,-.1264;2.2987,2.457,-.3564;2.1327,2.6105,-1.4348;-2.5021,-2.5765,-.1279;-2.1178,-2.6969,-1.1526;-2.2978,2.4584,-.3575;-1.3044,2.4103,.1116;-2.8317,3.3376,.0292;-2.1297,2.6111,-1.4357;2.8319,3.3358,.032;1.3044,2.4086,.1108;1.6303,-2.6418,.5468;2.1189,-2.6988,-1.1517;3.1905,-3.4058,.0914;-3.1919,-3.4042,.0883;-1.632,-2.6411,.5467;-6.5811,.1614,1.0427;-6.7016,-.2595,2.0537;-6.9477,1.1974,1.0629;-7.2357,-.4181,.373;6.5809,.1588,1.0452;6.9451,1.1955,1.0741;6.7032,-.2708,2.0523;7.2364,-.4132,.3698;-.0004,-.503,1.6952;-1.0609,-.5859,2.3094;1.0598,-.5871,2.3098;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361386138460</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000301236450 0.000069522500 0.013134537725 0.003224924277</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00006231"
                              y3="-0.29230723"
                              z3="0.24140806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67210283"
                              y3="0.25858062"
                              z3="-1.91652256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67321397"
                              y3="0.25746963"
                              z3="-1.91653518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37035492"
                              y3="0.44354465"
                              z3="-2.72913228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37178269"
                              y3="0.44141513"
                              z3="-2.72911271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11257284"
                              y3="-0.14929093"
                              z3="-0.65449927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11213384"
                              y3="-0.14732674"
                              z3="-0.65442625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45684332"
                              y3="-0.06162237"
                              z3="-0.23491911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17363302"
                              y3="-1.24282214"
                              z3="0.03949636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07228862"
                              y3="1.19392704"
                              z3="-0.09141782">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50224398"
                              y3="-1.14469077"
                              z3="0.45464476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41243796"
                              y3="1.2477726"
                              z3="0.31184902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14374752"
                              y3="0.09256078"
                              z3="0.59358845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05970857"
                              y3="-2.06259609"
                              z3="0.66739351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89178694"
                              y3="2.22553083"
                              z3="0.422897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45711705"
                              y3="-0.06363649"
                              z3="-0.23429783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17365604"
                              y3="-1.24491952"
                              z3="0.04030877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07241311"
                              y3="1.19184475"
                              z3="-0.08991139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50194156"
                              y3="-1.14697719"
                              z3="0.45647957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41225075"
                              y3="1.24553919"
                              z3="0.31443051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14334206"
                              y3="0.09023667"
                              z3="0.59628891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05919187"
                              y3="-2.0649526"
                              z3="0.66949277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89147949"
                              y3="2.22325621"
                              z3="0.42628795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.502011"
                              y3="-2.57842496"
                              z3="-0.12544314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29829813"
                              y3="2.45652072"
                              z3="-0.35685449">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13577948"
                              y3="2.61162591"
                              z3="-1.43556169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50193567"
                              y3="-2.576404"
                              z3="-0.12519851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11688437"
                              y3="-2.69720891"
                              z3="-1.14962404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29787687"
                              y3="2.45849069"
                              z3="-0.35805145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30338845"
                              y3="2.40959472"
                              z3="0.10875745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83065187"
                              y3="3.3375115"
                              z3="0.03059982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13225692"
                              y3="2.61205281"
                              z3="-1.43648616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82969408"
                              y3="3.33511439"
                              z3="0.03461762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30250066"
                              y3="2.40664134"
                              z3="0.10704978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62950443"
                              y3="-2.64151867"
                              z3="0.5460352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1216113"
                              y3="-2.7005395"
                              z3="-1.15138328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19065339"
                              y3="-3.40602752"
                              z3="0.09465559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19191325"
                              y3="-3.40400063"
                              z3="0.09083086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63226126"
                              y3="-2.64071459"
                              z3="0.54994543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58203695"
                              y3="0.16193872"
                              z3="1.04040415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.70700196"
                              y3="-0.27223448"
                              z3="2.04479901">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.94455705"
                              y3="1.19882605"
                              z3="1.07332812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23739503"
                              y3="-0.40542237"
                              z3="0.36117602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58153014"
                              y3="0.15941146"
                              z3="1.04341546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.94132608"
                              y3="1.19714577"
                              z3="1.08544864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.70799446"
                              y3="-0.28371758"
                              z3="2.04392298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23822891"
                              y3="-0.40003076"
                              z3="0.35855572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00013381"
                              y3="-0.50278053"
                              z3="1.69585879">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06058455"
                              y3="-0.58508429"
                              z3="2.31024586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06013331"
                              y3="-0.58721795"
                              z3="2.31021675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0001,-.2923,.2414;-.6721,.2586,-1.9165;.6732,.2575,-1.9165;-1.3704,.4435,-2.7291;1.3718,.4414,-2.7291;1.1126,-.1493,-.6545;-1.1121,-.1473,-.6544;-2.4568,-.0616,-.2349;-3.1736,-1.2428,.0395;-3.0723,1.1939,-.0914;-4.5022,-1.1447,.4546;-4.4124,1.2478,.3118;-5.1437,.0926,.5936;-5.0597,-2.0626,.6674;-4.8918,2.2255,.4229;2.4571,-.0636,-.2343;3.1737,-1.2449,.0403;3.0724,1.1918,-.0899;4.5019,-1.147,.4565;4.4123,1.2455,.3144;5.1433,.0902,.5963;5.0592,-2.065,.6695;4.8915,2.2233,.4263;2.502,-2.5784,-.1254;2.2983,2.4565,-.3569;2.1358,2.6116,-1.4356;-2.5019,-2.5764,-.1252;-2.1169,-2.6972,-1.1496;-2.2979,2.4585,-.3581;-1.3034,2.4096,.1088;-2.8307,3.3375,.0306;-2.1323,2.6121,-1.4365;2.8297,3.3351,.0346;1.3025,2.4066,.107;1.6295,-2.6415,.546;2.1216,-2.7005,-1.1514;3.1907,-3.406,.0947;-3.1919,-3.404,.0908;-1.6323,-2.6407,.5499;-6.582,.1619,1.0404;-6.707,-.2722,2.0448;-6.9446,1.1988,1.0733;-7.2374,-.4054,.3612;6.5815,.1594,1.0434;6.9413,1.1971,1.0854;6.708,-.2837,2.0439;7.2382,-.4,.3586;-.0001,-.5028,1.6959;-1.0606,-.5851,2.3102;1.0601,-.5872,2.3102;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361386557586</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000406358822 0.000044761560 0.010799994314 0.002458288721</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00001329"
                              y3="-0.29266873"
                              z3="0.24129278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67205116"
                              y3="0.25719808"
                              z3="-1.91694096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67327257"
                              y3="0.25627081"
                              z3="-1.91683998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37025819"
                              y3="0.44167726"
                              z3="-2.72969782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37188087"
                              y3="0.43986887"
                              z3="-2.72945927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11257879"
                              y3="-0.14977899"
                              z3="-0.65455698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1121319"
                              y3="-0.14813642"
                              z3="-0.65469053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45682143"
                              y3="-0.06195957"
                              z3="-0.23514113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17392484"
                              y3="-1.24291628"
                              z3="0.03944681">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07180258"
                              y3="1.19379237"
                              z3="-0.09153062">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50236945"
                              y3="-1.14434609"
                              z3="0.45499854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41181298"
                              y3="1.24809882"
                              z3="0.31215069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14341819"
                              y3="0.09313017"
                              z3="0.59410875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06003758"
                              y3="-2.06205901"
                              z3="0.66805533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89077557"
                              y3="2.22601922"
                              z3="0.42342653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45707282"
                              y3="-0.06375381"
                              z3="-0.23426614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17375374"
                              y3="-1.24480129"
                              z3="0.04096518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07211311"
                              y3="1.1918963"
                              z3="-0.09023812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50191676"
                              y3="-1.14644273"
                              z3="0.45742344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4118453"
                              y3="1.24600385"
                              z3="0.31438998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14308463"
                              y3="0.09093589"
                              z3="0.5968332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05924277"
                              y3="-2.06422817"
                              z3="0.6710595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89084281"
                              y3="2.22385199"
                              z3="0.42607829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50236112"
                              y3="-2.57850067"
                              z3="-0.12422356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29767978"
                              y3="2.45629306"
                              z3="-0.35756559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13303091"
                              y3="2.60982173"
                              z3="-1.43616029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50268056"
                              y3="-2.57672127"
                              z3="-0.12542173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11909903"
                              y3="-2.69819464"
                              z3="-1.15032543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29696377"
                              y3="2.45805617"
                              z3="-0.35831694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30304098"
                              y3="2.40942552"
                              z3="0.10973789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83008248"
                              y3="3.33746849"
                              z3="0.0289646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12998214"
                              y3="2.61063779"
                              z3="-1.43667654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82988212"
                              y3="3.33539134"
                              z3="0.03164728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30276673"
                              y3="2.40716638"
                              z3="0.10832603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63019639"
                              y3="-2.64170336"
                              z3="0.54770476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12145484"
                              y3="-2.7008665"
                              z3="-1.14994514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19132155"
                              y3="-3.40589517"
                              z3="0.09566962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19254565"
                              y3="-3.40405619"
                              z3="0.09195389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63214103"
                              y3="-2.64087047"
                              z3="0.54861285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58183368"
                              y3="0.16285425"
                              z3="1.04045157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.70946584"
                              y3="-0.28201061"
                              z3="2.04009239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.94070966"
                              y3="1.20083361"
                              z3="1.08412811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23849855"
                              y3="-0.39483509"
                              z3="0.35418523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58149692"
                              y3="0.16038646"
                              z3="1.04319659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93777375"
                              y3="1.1990157"
                              z3="1.09564488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.71085156"
                              y3="-0.29317427"
                              z3="2.03887834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23926844"
                              y3="-0.38952499"
                              z3="0.35139521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00028476"
                              y3="-0.50275572"
                              z3="1.6958075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06078219"
                              y3="-0.58502145"
                              z3="2.31011799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0599422"
                              y3="-0.58678927"
                              z3="2.31030479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2927,.2413;-.6721,.2572,-1.9169;.6733,.2563,-1.9168;-1.3703,.4417,-2.7297;1.3719,.4399,-2.7295;1.1126,-.1498,-.6546;-1.1121,-.1481,-.6547;-2.4568,-.062,-.2351;-3.1739,-1.2429,.0394;-3.0718,1.1938,-.0915;-4.5024,-1.1443,.455;-4.4118,1.2481,.3122;-5.1434,.0931,.5941;-5.06,-2.0621,.6681;-4.8908,2.226,.4234;2.4571,-.0638,-.2343;3.1738,-1.2448,.041;3.0721,1.1919,-.0902;4.5019,-1.1464,.4574;4.4118,1.246,.3144;5.1431,.0909,.5968;5.0592,-2.0642,.6711;4.8908,2.2239,.4261;2.5024,-2.5785,-.1242;2.2977,2.4563,-.3576;2.133,2.6098,-1.4362;-2.5027,-2.5767,-.1254;-2.1191,-2.6982,-1.1503;-2.297,2.4581,-.3583;-1.303,2.4094,.1097;-2.8301,3.3375,.029;-2.13,2.6106,-1.4367;2.8299,3.3354,.0316;1.3028,2.4072,.1083;1.6302,-2.6417,.5477;2.1215,-2.7009,-1.1499;3.1913,-3.4059,.0957;-3.1925,-3.4041,.092;-1.6321,-2.6409,.5486;-6.5818,.1629,1.0405;-6.7095,-.282,2.0401;-6.9407,1.2008,1.0841;-7.2385,-.3948,.3542;6.5815,.1604,1.0432;6.9378,1.199,1.0956;6.7109,-.2932,2.0389;7.2393,-.3895,.3514;-.0003,-.5028,1.6958;-1.0608,-.585,2.3101;1.0599,-.5868,2.3103;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361386614563</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000453350416 0.000088736554 0.001050618495 0.000261429686</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00000388"
                              y3="-0.2930119"
                              z3="0.2411935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67204906"
                              y3="0.25691361"
                              z3="-1.91703184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67327211"
                              y3="0.25597383"
                              z3="-1.916922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37025044"
                              y3="0.4414132"
                              z3="-2.72978683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37188087"
                              y3="0.43957905"
                              z3="-2.72953313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11257747"
                              y3="-0.15008843"
                              z3="-0.65464048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214133"
                              y3="-0.14843189"
                              z3="-0.65479217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45679612"
                              y3="-0.06206198"
                              z3="-0.23517423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17404168"
                              y3="-1.24291927"
                              z3="0.03942282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07157846"
                              y3="1.19377049"
                              z3="-0.09146868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50243784"
                              y3="-1.14417904"
                              z3="0.45507764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41154495"
                              y3="1.24825192"
                              z3="0.31231562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14329476"
                              y3="0.09337602"
                              z3="0.59427698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06022208"
                              y3="-2.06181771"
                              z3="0.66813683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89035933"
                              y3="2.22623165"
                              z3="0.42366176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45703765"
                              y3="-0.06387113"
                              z3="-0.23427622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17386085"
                              y3="-1.24481587"
                              z3="0.04098478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07188706"
                              y3="1.19186465"
                              z3="-0.09018274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.5019787"
                              y3="-1.14627844"
                              z3="0.45754467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41157715"
                              y3="1.24615394"
                              z3="0.3145444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14296045"
                              y3="0.09118264"
                              z3="0.59701567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05942108"
                              y3="-2.06398702"
                              z3="0.67119506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89043344"
                              y3="2.22406465"
                              z3="0.42627126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50268232"
                              y3="-2.57860642"
                              z3="-0.12432251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29730484"
                              y3="2.45615069"
                              z3="-0.35758954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13273783"
                              y3="2.60962953"
                              z3="-1.43620588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50300233"
                              y3="-2.57680506"
                              z3="-0.12557153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11982132"
                              y3="-2.69839867"
                              z3="-1.15059618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29657979"
                              y3="2.45792461"
                              z3="-0.35829102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30257805"
                              y3="2.40909621"
                              z3="0.10958109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82948796"
                              y3="3.33739851"
                              z3="0.02915037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12977249"
                              y3="2.61055341"
                              z3="-1.43667386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.82935456"
                              y3="3.33533419"
                              z3="0.03165397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30235025"
                              y3="2.4068952"
                              z3="0.10820576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63029142"
                              y3="-2.64186376"
                              z3="0.54730291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12216791"
                              y3="-2.70111924"
                              z3="-1.1501777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19167264"
                              y3="-3.4058896"
                              z3="0.09588092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19287215"
                              y3="-3.40404679"
                              z3="0.09210763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63224534"
                              y3="-2.64100397"
                              z3="0.54815522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58169526"
                              y3="0.16327628"
                              z3="1.04059405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.70950295"
                              y3="-0.28195741"
                              z3="2.03979829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.94041048"
                              y3="1.20115405"
                              z3="1.08472652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2383812"
                              y3="-0.39378447"
                              z3="0.35412753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58137031"
                              y3="0.16083151"
                              z3="1.04333621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.9374911"
                              y3="1.19929612"
                              z3="1.09599022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.71092319"
                              y3="-0.29285053"
                              z3="2.03865246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23915211"
                              y3="-0.38860367"
                              z3="0.35148164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00030523"
                              y3="-0.50317141"
                              z3="1.69569651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06080336"
                              y3="-0.58545081"
                              z3="2.30999886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05991435"
                              y3="-0.58721811"
                              z3="2.31020718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.293,.2412;-.672,.2569,-1.917;.6733,.256,-1.9169;-1.3703,.4414,-2.7298;1.3719,.4396,-2.7295;1.1126,-.1501,-.6546;-1.1121,-.1484,-.6548;-2.4568,-.0621,-.2352;-3.174,-1.2429,.0394;-3.0716,1.1938,-.0915;-4.5024,-1.1442,.4551;-4.4115,1.2483,.3123;-5.1433,.0934,.5943;-5.0602,-2.0618,.6681;-4.8904,2.2262,.4237;2.457,-.0639,-.2343;3.1739,-1.2448,.041;3.0719,1.1919,-.0902;4.502,-1.1463,.4575;4.4116,1.2462,.3145;5.143,.0912,.597;5.0594,-2.064,.6712;4.8904,2.2241,.4263;2.5027,-2.5786,-.1243;2.2973,2.4562,-.3576;2.1327,2.6096,-1.4362;-2.503,-2.5768,-.1256;-2.1198,-2.6984,-1.1506;-2.2966,2.4579,-.3583;-1.3026,2.4091,.1096;-2.8295,3.3374,.0292;-2.1298,2.6106,-1.4367;2.8294,3.3353,.0317;1.3024,2.4069,.1082;1.6303,-2.6419,.5473;2.1222,-2.7011,-1.1502;3.1917,-3.4059,.0959;-3.1929,-3.404,.0921;-1.6322,-2.641,.5482;-6.5817,.1633,1.0406;-6.7095,-.282,2.0398;-6.9404,1.2012,1.0847;-7.2384,-.3938,.3541;6.5814,.1608,1.0433;6.9375,1.1993,1.096;6.7109,-.2929,2.0387;7.2392,-.3886,.3515;-.0003,-.5032,1.6957;-1.0608,-.5855,2.31;1.0599,-.5872,2.3102;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361386931005</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000251518741 0.000035936579 0.003459746930 0.000816345145</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00001891"
                              y3="-0.29297843"
                              z3="0.24114951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67209968"
                              y3="0.25666682"
                              z3="-1.91712261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322303"
                              y3="0.25590915"
                              z3="-1.91699283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37031241"
                              y3="0.44107264"
                              z3="-2.72987531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37180674"
                              y3="0.43959703"
                              z3="-2.72958991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11257371"
                              y3="-0.15000172"
                              z3="-0.65468054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214959"
                              y3="-0.14868106"
                              z3="-0.65487952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45677693"
                              y3="-0.06221789"
                              z3="-0.23519086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17403182"
                              y3="-1.24302418"
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07148581"
                              y3="1.19364497"
                              z3="-0.09149886">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50238621"
                              y3="-1.14421218"
                              z3="0.45530386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41140602"
                              y3="1.24820335"
                              z3="0.31239243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14318647"
                              y3="0.09337313"
                              z3="0.59444877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06017522"
                              y3="-2.06181525"
                              z3="0.66848883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89016263"
                              y3="2.22620499"
                              z3="0.42374931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45703921"
                              y3="-0.06381528"
                              z3="-0.23435951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17379403"
                              y3="-1.24475552"
                              z3="0.04105198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07194962"
                              y3="1.19190859"
                              z3="-0.09040192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50189137"
                              y3="-1.14622686"
                              z3="0.45768675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41160499"
                              y3="1.24618549"
                              z3="0.31439793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14291406"
                              y3="0.09121219"
                              z3="0.59706307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05925911"
                              y3="-2.06393253"
                              z3="0.67152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89048682"
                              y3="2.22408355"
                              z3="0.42608692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50253032"
                              y3="-2.57852202"
                              z3="-0.1239985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29736212"
                              y3="2.45617432"
                              z3="-0.35784267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13141614"
                              y3="2.60881595"
                              z3="-1.43635489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50302652"
                              y3="-2.57693632"
                              z3="-0.12535013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11987584"
                              y3="-2.69862143"
                              z3="-1.15036986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29641381"
                              y3="2.45774165"
                              z3="-0.35834121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30280745"
                              y3="2.40924674"
                              z3="0.11040924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82972084"
                              y3="3.33735205"
                              z3="0.02822388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12868357"
                              y3="2.60981877"
                              z3="-1.43665025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8301019"
                              y3="3.33554567"
                              z3="0.03003472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3029919"
                              y3="2.40749607"
                              z3="0.10926508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63070494"
                              y3="-2.64193662"
                              z3="0.54836139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12107301"
                              y3="-2.70078955"
                              z3="-1.14954346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19172872"
                              y3="-3.40583119"
                              z3="0.09543375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19290113"
                              y3="-3.40413606"
                              z3="0.09241783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63226162"
                              y3="-2.64110225"
                              z3="0.5483623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58170267"
                              y3="0.16336995"
                              z3="1.04037912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.71065902"
                              y3="-0.28532679"
                              z3="2.03783706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.93914738"
                              y3="1.20145658"
                              z3="1.08792353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23872682"
                              y3="-0.39032472"
                              z3="0.35152505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58133786"
                              y3="0.160879"
                              z3="1.04329389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93649128"
                              y3="1.19945738"
                              z3="1.09924036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.71158485"
                              y3="-0.2958009"
                              z3="2.0369524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2394147"
                              y3="-0.38555945"
                              z3="0.34962595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00027211"
                              y3="-0.5028836"
                              z3="1.6956911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06076226"
                              y3="-0.5852503"
                              z3="2.30999778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05996405"
                              y3="-0.58665055"
                              z3="2.31023395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.293,.2411;-.6721,.2567,-1.9171;.6732,.2559,-1.917;-1.3703,.4411,-2.7299;1.3718,.4396,-2.7296;1.1126,-.15,-.6547;-1.1121,-.1487,-.6549;-2.4568,-.0622,-.2352;-3.174,-1.243,.0395;-3.0715,1.1936,-.0915;-4.5024,-1.1442,.4553;-4.4114,1.2482,.3124;-5.1432,.0934,.5944;-5.0602,-2.0618,.6685;-4.8902,2.2262,.4237;2.457,-.0638,-.2344;3.1738,-1.2448,.0411;3.0719,1.1919,-.0904;4.5019,-1.1462,.4577;4.4116,1.2462,.3144;5.1429,.0912,.5971;5.0593,-2.0639,.6715;4.8905,2.2241,.4261;2.5025,-2.5785,-.124;2.2974,2.4562,-.3578;2.1314,2.6088,-1.4364;-2.503,-2.5769,-.1254;-2.1199,-2.6986,-1.1504;-2.2964,2.4577,-.3583;-1.3028,2.4092,.1104;-2.8297,3.3374,.0282;-2.1287,2.6098,-1.4367;2.8301,3.3355,.03;1.303,2.4075,.1093;1.6307,-2.6419,.5484;2.1211,-2.7008,-1.1495;3.1917,-3.4058,.0954;-3.1929,-3.4041,.0924;-1.6323,-2.6411,.5484;-6.5817,.1634,1.0404;-6.7107,-.2853,2.0378;-6.9391,1.2015,1.0879;-7.2387,-.3903,.3515;6.5813,.1609,1.0433;6.9365,1.1995,1.0992;6.7116,-.2958,2.037;7.2394,-.3856,.3496;-.0003,-.5029,1.6957;-1.0608,-.5853,2.31;1.06,-.5867,2.3102;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361387106532</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000079006178 0.000014038779 0.005249797948 0.001175369399</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00007505"
                              y3="-0.29259584"
                              z3="0.24123124">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.6720262"
                              y3="0.25656749"
                              z3="-1.91721223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67329869"
                              y3="0.25606593"
                              z3="-1.91689634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37015951"
                              y3="0.44078827"
                              z3="-2.73006527">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37195048"
                              y3="0.43980817"
                              z3="-2.7294104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11255336"
                              y3="-0.14959696"
                              z3="-0.65447271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11216341"
                              y3="-0.14873783"
                              z3="-0.65499224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45682355"
                              y3="-0.0623218"
                              z3="-0.23540634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17394762"
                              y3="-1.24314309"
                              z3="0.03955951">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.0716381"
                              y3="1.19350348"
                              z3="-0.09190121">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.5022754"
                              y3="-1.1443896"
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41152086"
                              y3="1.24800485"
                              z3="0.31209083">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14316969"
                              y3="0.0931539"
                              z3="0.59440002">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05993276"
                              y3="-2.06200496"
                              z3="0.6688674">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89032948"
                              y3="2.22597863"
                              z3="0.42341331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45701265"
                              y3="-0.0636157"
                              z3="-0.23413571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17353565"
                              y3="-1.2446417"
                              z3="0.04149755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07216427"
                              y3="1.19201691"
                              z3="-0.09039754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50165868"
                              y3="-1.14628283"
                              z3="0.45809338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41183096"
                              y3="1.24611378"
                              z3="0.31435908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14294025"
                              y3="0.09104875"
                              z3="0.59717186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05883882"
                              y3="-2.06405342"
                              z3="0.67211883">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89089072"
                              y3="2.2239377"
                              z3="0.42590535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.5019853"
                              y3="-2.57830027"
                              z3="-0.12314481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29772588"
                              y3="2.45635936"
                              z3="-0.35787944">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13053227"
                              y3="2.60824864"
                              z3="-1.43629407">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50278029"
                              y3="-2.57700363"
                              z3="-0.12501672">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11935362"
                              y3="-2.69875955"
                              z3="-1.14991325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29663082"
                              y3="2.45761482"
                              z3="-0.35883031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30342005"
                              y3="2.40958669"
                              z3="0.11081322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83043975"
                              y3="3.33732665"
                              z3="0.02679793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12797898"
                              y3="2.60909727"
                              z3="-1.43707194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8312099"
                              y3="3.33583757"
                              z3="0.02873222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30389093"
                              y3="2.40834629"
                              z3="0.11043837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6308349"
                              y3="-2.6417418"
                              z3="0.55010428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11937536"
                              y3="-2.70028172"
                              z3="-1.14830662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19132381"
                              y3="-3.40572724"
                              z3="0.09540632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19261347"
                              y3="-3.40424671"
                              z3="0.09268321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63218696"
                              y3="-2.64099666"
                              z3="0.5489198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58172008"
                              y3="0.16308039"
                              z3="1.04015875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.71169552"
                              y3="-0.29057659"
                              z3="2.03520826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.93771779"
                              y3="1.2015321"
                              z3="1.09291183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23923703"
                              y3="-0.38604303"
                              z3="0.34819371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58160553"
                              y3="0.16050084"
                              z3="1.04267534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93535979"
                              y3="1.19920661"
                              z3="1.10318787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.71341339"
                              y3="-0.30088039"
                              z3="2.03393412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.23987786"
                              y3="-0.38157976"
                              z3="0.34574997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00049781"
                              y3="-0.50208188"
                              z3="1.69583159">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06104435"
                              y3="-0.58459227"
                              z3="2.31002006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05969828"
                              y3="-0.58544649"
                              z3="2.31052056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2926,.2412;-.672,.2566,-1.9172;.6733,.2561,-1.9169;-1.3702,.4408,-2.7301;1.372,.4398,-2.7294;1.1126,-.1496,-.6545;-1.1122,-.1487,-.655;-2.4568,-.0623,-.2354;-3.1739,-1.2431,.0396;-3.0716,1.1935,-.0919;-4.5023,-1.1444,.4554;-4.4115,1.248,.3121;-5.1432,.0932,.5944;-5.0599,-2.062,.6689;-4.8903,2.226,.4234;2.457,-.0636,-.2341;3.1735,-1.2446,.0415;3.0722,1.192,-.0904;4.5017,-1.1463,.4581;4.4118,1.2461,.3144;5.1429,.091,.5972;5.0588,-2.0641,.6721;4.8909,2.2239,.4259;2.502,-2.5783,-.1231;2.2977,2.4564,-.3579;2.1305,2.6082,-1.4363;-2.5028,-2.577,-.125;-2.1194,-2.6988,-1.1499;-2.2966,2.4576,-.3588;-1.3034,2.4096,.1108;-2.8304,3.3373,.0268;-2.128,2.6091,-1.4371;2.8312,3.3358,.0287;1.3039,2.4083,.1104;1.6308,-2.6417,.5501;2.1194,-2.7003,-1.1483;3.1913,-3.4057,.0954;-3.1926,-3.4042,.0927;-1.6322,-2.641,.5489;-6.5817,.1631,1.0402;-6.7117,-.2906,2.0352;-6.9377,1.2015,1.0929;-7.2392,-.386,.3482;6.5816,.1605,1.0427;6.9354,1.1992,1.1032;6.7134,-.3009,2.0339;7.2399,-.3816,.3457;-.0005,-.5021,1.6958;-1.061,-.5846,2.31;1.0597,-.5854,2.3105;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361387247525</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000085210947 0.000014089299 0.007760035062 0.001692237481</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.0000463"
                              y3="-0.29194507"
                              z3="0.24149108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67209039"
                              y3="0.25654865"
                              z3="-1.91708706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67323798"
                              y3="0.25621571"
                              z3="-1.91677675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.370249"
                              y3="0.44052682"
                              z3="-2.72996626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37185457"
                              y3="0.4398685"
                              z3="-2.72933274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11254121"
                              y3="-0.14910632"
                              z3="-0.65426251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11215801"
                              y3="-0.14855423"
                              z3="-0.65478295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45683009"
                              y3="-0.06230984"
                              z3="-0.23522545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17369841"
                              y3="-1.24320042"
                              z3="0.04006195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07188133"
                              y3="1.19342253"
                              z3="-0.09200869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50204677"
                              y3="-1.14461105"
                              z3="0.4558636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41177386"
                              y3="1.24775513"
                              z3="0.31194496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14321561"
                              y3="0.09282468"
                              z3="0.59445543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05949612"
                              y3="-2.06227954"
                              z3="0.66961925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89075939"
                              y3="2.22565519"
                              z3="0.423091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45704977"
                              y3="-0.06340421"
                              z3="-0.23407954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1732515"
                              y3="-1.24455414"
                              z3="0.04184525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07255606"
                              y3="1.19209789"
                              z3="-0.09070764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50140402"
                              y3="-1.14644358"
                              z3="0.45840617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4122333"
                              y3="1.24593559"
                              z3="0.31401882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14303298"
                              y3="0.09073947"
                              z3="0.59711757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05830521"
                              y3="-2.0643062"
                              z3="0.67275407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89153997"
                              y3="2.22365528"
                              z3="0.42538542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50128"
                              y3="-2.57805569"
                              z3="-0.1222197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.2983531"
                              y3="2.45655579"
                              z3="-0.35830808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12977283"
                              y3="2.60755113"
                              z3="-1.43662646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50222119"
                              y3="-2.57694848"
                              z3="-0.12403694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11848379"
                              y3="-2.69882318"
                              z3="-1.14878268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29703304"
                              y3="2.45760049"
                              z3="-0.35905673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30419838"
                              y3="2.41011863"
                              z3="0.11145717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83140551"
                              y3="3.33738552"
                              z3="0.02562571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12749848"
                              y3="2.60848038"
                              z3="-1.43724362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83271683"
                              y3="3.33614818"
                              z3="0.02684032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30510991"
                              y3="2.4093686"
                              z3="0.11136593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63093338"
                              y3="-2.64143068"
                              z3="0.55209114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11730109"
                              y3="-2.69974611"
                              z3="-1.14691382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19073131"
                              y3="-3.40565028"
                              z3="0.09534105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19192376"
                              y3="-3.40429437"
                              z3="0.0936508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63181223"
                              y3="-2.64060825"
                              z3="0.55014242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58210372"
                              y3="0.16250645"
                              z3="1.03916348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.71435726"
                              y3="-0.29833663"
                              z3="2.03068972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.93596491"
                              y3="1.20131781"
                              z3="1.09887139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.23999936"
                              y3="-0.38005524"
                              z3="0.34215369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58191059"
                              y3="0.15987546"
                              z3="1.04194129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93376579"
                              y3="1.19888815"
                              z3="1.10946607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.71549402"
                              y3="-0.30838524"
                              z3="2.02972566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24061209"
                              y3="-0.37587674"
                              z3="0.34046679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00043178"
                              y3="-0.50084037"
                              z3="1.69617279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06097284"
                              y3="-0.58333638"
                              z3="2.31037595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0597936"
                              y3="-0.58385642"
                              z3="2.31087346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2919,.2415;-.6721,.2565,-1.9171;.6732,.2562,-1.9168;-1.3702,.4405,-2.73;1.3719,.4399,-2.7293;1.1125,-.1491,-.6543;-1.1122,-.1486,-.6548;-2.4568,-.0623,-.2352;-3.1737,-1.2432,.0401;-3.0719,1.1934,-.092;-4.502,-1.1446,.4559;-4.4118,1.2478,.3119;-5.1432,.0928,.5945;-5.0595,-2.0623,.6696;-4.8908,2.2257,.4231;2.457,-.0634,-.2341;3.1733,-1.2446,.0418;3.0726,1.1921,-.0907;4.5014,-1.1464,.4584;4.4122,1.2459,.314;5.143,.0907,.5971;5.0583,-2.0643,.6728;4.8915,2.2237,.4254;2.5013,-2.5781,-.1222;2.2984,2.4566,-.3583;2.1298,2.6076,-1.4366;-2.5022,-2.5769,-.124;-2.1185,-2.6988,-1.1488;-2.297,2.4576,-.3591;-1.3042,2.4101,.1115;-2.8314,3.3374,.0256;-2.1275,2.6085,-1.4372;2.8327,3.3361,.0268;1.3051,2.4094,.1114;1.6309,-2.6414,.5521;2.1173,-2.6997,-1.1469;3.1907,-3.4057,.0953;-3.1919,-3.4043,.0937;-1.6318,-2.6406,.5501;-6.5821,.1625,1.0392;-6.7144,-.2983,2.0307;-6.936,1.2013,1.0989;-7.24,-.3801,.3422;6.5819,.1599,1.0419;6.9338,1.1989,1.1095;6.7155,-.3084,2.0297;7.2406,-.3759,.3405;-.0004,-.5008,1.6962;-1.061,-.5833,2.3104;1.0598,-.5839,2.3109;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361387405920</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000089377089 0.000019824884 0.011000148928 0.002438147882</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="-0.00009301"
                              y3="-0.29021578"
                              z3="0.24214024">
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                              x3="-0.67208239"
                              y3="0.25727884"
                              z3="-1.91669037">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67325197"
                              y3="0.25728422"
                              z3="-1.91624277">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3702018"
                              y3="0.44090816"
                              z3="-2.7296718">
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                        </atom>
                        <atom elementType="H"
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                              x3="1.37189596"
                              y3="0.44089887"
                              z3="-2.72877198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="N"
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                              x3="1.11250511"
                              y3="-0.1475988"
                              z3="-0.65357744">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11214873"
                              y3="-0.14765366"
                              z3="-0.65433703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45692789"
                              y3="-0.06209287"
                              z3="-0.23505165">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17306274"
                              y3="-1.24330491"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07279703"
                              y3="1.19331159"
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                        <atom elementType="C"
                              id="a11"
                              x3="-4.50153756"
                              y3="-1.14536342"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41277794"
                              y3="1.2469788"
                              z3="0.31119078">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14354597"
                              y3="0.09170961"
                              z3="0.59407168">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05838831"
                              y3="-2.06327998"
                              z3="0.67050041">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8923704"
                              y3="2.22462175"
                              z3="0.42191884">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45711946"
                              y3="-0.06278592"
                              z3="-0.23366721">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17248508"
                              y3="-1.24436773"
                              z3="0.0425853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07360617"
                              y3="1.19231394"
                              z3="-0.09092503">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50081129"
                              y3="-1.14707713"
                              z3="0.45879322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41341209"
                              y3="1.24530691"
                              z3="0.31344395">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14343395"
                              y3="0.0896622"
                              z3="0.59675954">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0570388"
                              y3="-2.06527014"
                              z3="0.67346241">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89345477"
                              y3="2.22270798"
                              z3="0.42441275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49939467"
                              y3="-2.57740512"
                              z3="-0.12045185">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30012072"
                              y3="2.45721125"
                              z3="-0.35851515">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12962495"
                              y3="2.60716185"
                              z3="-1.43667044">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50063065"
                              y3="-2.57667571"
                              z3="-0.12232864">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11547407"
                              y3="-2.69843345"
                              z3="-1.14653388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29857503"
                              y3="2.45783494"
                              z3="-0.3597258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30625956"
                              y3="2.4114439"
                              z3="0.1120217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83403062"
                              y3="3.33754469"
                              z3="0.02362156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12784152"
                              y3="2.60793921"
                              z3="-1.43782947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83600782"
                              y3="3.33673758"
                              z3="0.02468047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30770743"
                              y3="2.41144159"
                              z3="0.11308196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63058278"
                              y3="-2.64049587"
                              z3="0.55589556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11275636"
                              y3="-2.69837467"
                              z3="-1.14424631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1888664"
                              y3="-3.40550222"
                              z3="0.09514339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19009395"
                              y3="-3.40440262"
                              z3="0.09462695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63103634"
                              y3="-2.63969457"
                              z3="0.55294359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58287"
                              y3="0.16063636"
                              z3="1.03744923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.71776911"
                              y3="-0.30933677"
                              z3="2.02430469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.93441476"
                              y3="1.19971156"
                              z3="1.10626236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24100056"
                              y3="-0.37363619"
                              z3="0.33421051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5828052"
                              y3="0.15784523"
                              z3="1.040128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93254542"
                              y3="1.19695578"
                              z3="1.11644701">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.71903579"
                              y3="-0.31926871"
                              z3="2.02328539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24158452"
                              y3="-0.36991101"
                              z3="0.33260815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00054345"
                              y3="-0.4980813"
                              z3="1.69696232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0611281"
                              y3="-0.58065201"
                              z3="2.31108289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05968434"
                              y3="-0.58048289"
                              z3="2.31176464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2902,.2421;-.6721,.2573,-1.9167;.6733,.2573,-1.9162;-1.3702,.4409,-2.7297;1.3719,.4409,-2.7288;1.1125,-.1476,-.6536;-1.1121,-.1477,-.6543;-2.4569,-.0621,-.2351;-3.1731,-1.2433,.0407;-3.0728,1.1933,-.0925;-4.5015,-1.1454,.4563;-4.4128,1.247,.3112;-5.1435,.0917,.5941;-5.0584,-2.0633,.6705;-4.8924,2.2246,.4219;2.4571,-.0628,-.2337;3.1725,-1.2444,.0426;3.0736,1.1923,-.0909;4.5008,-1.1471,.4588;4.4134,1.2453,.3134;5.1434,.0897,.5968;5.057,-2.0653,.6735;4.8935,2.2227,.4244;2.4994,-2.5774,-.1205;2.3001,2.4572,-.3585;2.1296,2.6072,-1.4367;-2.5006,-2.5767,-.1223;-2.1155,-2.6984,-1.1465;-2.2986,2.4578,-.3597;-1.3063,2.4114,.112;-2.834,3.3375,.0236;-2.1278,2.6079,-1.4378;2.836,3.3367,.0247;1.3077,2.4114,.1131;1.6306,-2.6405,.5559;2.1128,-2.6984,-1.1442;3.1889,-3.4055,.0951;-3.1901,-3.4044,.0946;-1.631,-2.6397,.5529;-6.5829,.1606,1.0374;-6.7178,-.3093,2.0243;-6.9344,1.1997,1.1063;-7.241,-.3736,.3342;6.5828,.1578,1.0401;6.9325,1.197,1.1164;6.719,-.3193,2.0233;7.2416,-.3699,.3326;-.0005,-.4981,1.697;-1.0611,-.5807,2.3111;1.0597,-.5805,2.3118;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361387592717</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000102946888 0.000025921943 0.015982525089 0.003454034941</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00009439"
                              y3="-0.28840459"
                              z3="0.24303236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67210537"
                              y3="0.25802031"
                              z3="-1.91603362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67323081"
                              y3="0.25817634"
                              z3="-1.91555227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37022431"
                              y3="0.44132323"
                              z3="-2.72908281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3718683"
                              y3="0.44160659"
                              z3="-2.72812043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1124737"
                              y3="-0.14629935"
                              z3="-0.65275918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11213119"
                              y3="-0.14663131"
                              z3="-0.6535771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45701115"
                              y3="-0.06179044"
                              z3="-0.23457836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17231479"
                              y3="-1.24332815"
                              z3="0.04198258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07381454"
                              y3="1.19326761"
                              z3="-0.09302049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50095462"
                              y3="-1.14604852"
                              z3="0.4571453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4139294"
                              y3="1.24624177"
                              z3="0.31030197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14395953"
                              y3="0.09063209"
                              z3="0.59370777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05712579"
                              y3="-2.0642099"
                              z3="0.67207367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8942193"
                              y3="2.22361061"
                              z3="0.42038499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45720475"
                              y3="-0.06230604"
                              z3="-0.23316934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1717363"
                              y3="-1.24428243"
                              z3="0.0435616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0746547"
                              y3="1.19241199"
                              z3="-0.09118387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.5002429"
                              y3="-1.14776397"
                              z3="0.45937989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4146016"
                              y3="1.24460669"
                              z3="0.31279156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1438716"
                              y3="0.08854687"
                              z3="0.59638966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0557883"
                              y3="-2.06625709"
                              z3="0.6745194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.8953677"
                              y3="2.22170307"
                              z3="0.42329444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49752259"
                              y3="-2.57687467"
                              z3="-0.11828837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30190195"
                              y3="2.45772944"
                              z3="-0.358924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13077526"
                              y3="2.60724022"
                              z3="-1.43704321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49879139"
                              y3="-2.57630422"
                              z3="-0.11958409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11176266"
                              y3="-2.69803349"
                              z3="-1.14306794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30031979"
                              y3="2.4581571"
                              z3="-0.36062747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30803875"
                              y3="2.41256269"
                              z3="0.11129522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83638913"
                              y3="3.33768742"
                              z3="0.02228057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12951688"
                              y3="2.60795099"
                              z3="-1.43876699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83869715"
                              y3="3.33707441"
                              z3="0.02343411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30976663"
                              y3="2.41292165"
                              z3="0.11338219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62987353"
                              y3="-2.63937602"
                              z3="0.5596153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.108847"
                              y3="-2.69751392"
                              z3="-1.14135162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18683123"
                              y3="-3.40543134"
                              z3="0.09605034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18806028"
                              y3="-3.40442285"
                              z3="0.09645524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.630276"
                              y3="-2.63855307"
                              z3="0.55713927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58399858"
                              y3="0.15872239"
                              z3="1.03485812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.72315229"
                              y3="-0.3253193"
                              z3="2.01446334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9318018"
                              y3="1.19828249"
                              z3="1.11760795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24256232"
                              y3="-0.36265984"
                              z3="0.32192458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58392963"
                              y3="0.15581039"
                              z3="1.03764974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93016005"
                              y3="1.1951839"
                              z3="1.12735839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.72418808"
                              y3="-0.33469986"
                              z3="2.01371017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24308861"
                              y3="-0.35953889"
                              z3="0.32099367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00053381"
                              y3="-0.49502351"
                              z3="1.69801822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06113284"
                              y3="-0.57739478"
                              z3="2.31214274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05972809"
                              y3="-0.57691937"
                              z3="2.31283859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2884,.243;-.6721,.258,-1.916;.6732,.2582,-1.9156;-1.3702,.4413,-2.7291;1.3719,.4416,-2.7281;1.1125,-.1463,-.6528;-1.1121,-.1466,-.6536;-2.457,-.0618,-.2346;-3.1723,-1.2433,.042;-3.0738,1.1933,-.093;-4.501,-1.146,.4571;-4.4139,1.2462,.3103;-5.144,.0906,.5937;-5.0571,-2.0642,.6721;-4.8942,2.2236,.4204;2.4572,-.0623,-.2332;3.1717,-1.2443,.0436;3.0747,1.1924,-.0912;4.5002,-1.1478,.4594;4.4146,1.2446,.3128;5.1439,.0885,.5964;5.0558,-2.0663,.6745;4.8954,2.2217,.4233;2.4975,-2.5769,-.1183;2.3019,2.4577,-.3589;2.1308,2.6072,-1.437;-2.4988,-2.5763,-.1196;-2.1118,-2.698,-1.1431;-2.3003,2.4582,-.3606;-1.308,2.4126,.1113;-2.8364,3.3377,.0223;-2.1295,2.608,-1.4388;2.8387,3.3371,.0234;1.3098,2.4129,.1134;1.6299,-2.6394,.5596;2.1088,-2.6975,-1.1414;3.1868,-3.4054,.0961;-3.1881,-3.4044,.0965;-1.6303,-2.6386,.5571;-6.584,.1587,1.0349;-6.7232,-.3253,2.0145;-6.9318,1.1983,1.1176;-7.2426,-.3627,.3219;6.5839,.1558,1.0376;6.9302,1.1952,1.1274;6.7242,-.3347,2.0137;7.2431,-.3595,.321;-.0005,-.495,1.698;-1.0611,-.5774,2.3121;1.0597,-.5769,2.3128;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361387626509</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000657339930 0.000080598808 0.004036580619 0.000893675685</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00009547"
                              y3="-0.28766539"
                              z3="0.24320176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67211801"
                              y3="0.2587225"
                              z3="-1.91586719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322161"
                              y3="0.25898815"
                              z3="-1.91536228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37023763"
                              y3="0.44202071"
                              z3="-2.72891419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37185895"
                              y3="0.44251257"
                              z3="-2.72790813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11246134"
                              y3="-0.14549802"
                              z3="-0.65257396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11212157"
                              y3="-0.14602279"
                              z3="-0.65343555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45705422"
                              y3="-0.06159466"
                              z3="-0.23454096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17205236"
                              y3="-1.24334771"
                              z3="0.04186854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07424112"
                              y3="1.19328037"
                              z3="-0.09301997">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50078488"
                              y3="-1.14646774"
                              z3="0.45683817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41442454"
                              y3="1.24585236"
                              z3="0.31011087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14416043"
                              y3="0.09001822"
                              z3="0.59337681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05673033"
                              y3="-2.06480002"
                              z3="0.67161142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89501785"
                              y3="2.22307744"
                              z3="0.42014122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45725098"
                              y3="-0.06197748"
                              z3="-0.23311871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17142795"
                              y3="-1.24420089"
                              z3="0.0434906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.075157"
                              y3="1.19253311"
                              z3="-0.09124065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50003523"
                              y3="-1.14812836"
                              z3="0.45909769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41518154"
                              y3="1.24427425"
                              z3="0.31252492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14409699"
                              y3="0.08796382"
                              z3="0.59603541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05531148"
                              y3="-2.06681344"
                              z3="0.67411655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.8963009"
                              y3="2.22120807"
                              z3="0.42293406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.4967215"
                              y3="-2.57655784"
                              z3="-0.11818579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30275443"
                              y3="2.4581014"
                              z3="-0.35881042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13089226"
                              y3="2.60736689"
                              z3="-1.43683988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49811257"
                              y3="-2.57611442"
                              z3="-0.11963905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11057001"
                              y3="-2.69754805"
                              z3="-1.14296026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30104423"
                              y3="2.45839066"
                              z3="-0.36043908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30902375"
                              y3="2.41322439"
                              z3="0.1120809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83763411"
                              y3="3.33780783"
                              z3="0.02199784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12964895"
                              y3="2.60803054"
                              z3="-1.43850245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84018192"
                              y3="3.33733632"
                              z3="0.02291164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31094447"
                              y3="2.41383555"
                              z3="0.11423488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62974138"
                              y3="-2.63906422"
                              z3="0.5605943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10688749"
                              y3="-2.69667834"
                              z3="-1.14087867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18603177"
                              y3="-3.40538123"
                              z3="0.09513446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18724805"
                              y3="-3.40446199"
                              z3="0.09595272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62988134"
                              y3="-2.63823176"
                              z3="0.55745965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58417672"
                              y3="0.15771068"
                              z3="1.03467392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.72252323"
                              y3="-0.32315418"
                              z3="2.01572468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.93324282"
                              y3="1.19682766"
                              z3="1.1142126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24218844"
                              y3="-0.36669642"
                              z3="0.32387082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5841148"
                              y3="0.1547644"
                              z3="1.03749052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93163772"
                              y3="1.19377704"
                              z3="1.12423973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.72347378"
                              y3="-0.33278688"
                              z3="2.01496596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24274487"
                              y3="-0.36352957"
                              z3="0.32285374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00054184"
                              y3="-0.49417335"
                              z3="1.69820503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06115014"
                              y3="-0.57666691"
                              z3="2.31229976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05972383"
                              y3="-0.57597993"
                              z3="2.31303781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2877,.2432;-.6721,.2587,-1.9159;.6732,.259,-1.9154;-1.3702,.442,-2.7289;1.3719,.4425,-2.7279;1.1125,-.1455,-.6526;-1.1121,-.146,-.6534;-2.4571,-.0616,-.2345;-3.1721,-1.2433,.0419;-3.0742,1.1933,-.093;-4.5008,-1.1465,.4568;-4.4144,1.2459,.3101;-5.1442,.09,.5934;-5.0567,-2.0648,.6716;-4.895,2.2231,.4201;2.4573,-.062,-.2331;3.1714,-1.2442,.0435;3.0752,1.1925,-.0912;4.5,-1.1481,.4591;4.4152,1.2443,.3125;5.1441,.088,.596;5.0553,-2.0668,.6741;4.8963,2.2212,.4229;2.4967,-2.5766,-.1182;2.3028,2.4581,-.3588;2.1309,2.6074,-1.4368;-2.4981,-2.5761,-.1196;-2.1106,-2.6975,-1.143;-2.301,2.4584,-.3604;-1.309,2.4132,.1121;-2.8376,3.3378,.022;-2.1296,2.608,-1.4385;2.8402,3.3373,.0229;1.3109,2.4138,.1142;1.6297,-2.6391,.5606;2.1069,-2.6967,-1.1409;3.186,-3.4054,.0951;-3.1872,-3.4045,.096;-1.6299,-2.6382,.5575;-6.5842,.1577,1.0347;-6.7225,-.3232,2.0157;-6.9332,1.1968,1.1142;-7.2422,-.3667,.3239;6.5841,.1548,1.0375;6.9316,1.1938,1.1242;6.7235,-.3328,2.015;7.2427,-.3635,.3229;-.0005,-.4942,1.6982;-1.0612,-.5767,2.3123;1.0597,-.576,2.313;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361387783380</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000129506659 0.000023360556 0.005724691128 0.001279650302</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00009336"
                              y3="-0.28708161"
                              z3="0.24358471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67211272"
                              y3="0.25894416"
                              z3="-1.9155678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322647"
                              y3="0.25920877"
                              z3="-1.91506435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37023395"
                              y3="0.44211834"
                              z3="-2.7286449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37186751"
                              y3="0.44260643"
                              z3="-2.72763974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11245353"
                              y3="-0.14513777"
                              z3="-0.65223015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11210891"
                              y3="-0.14565787"
                              z3="-0.65308315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45708309"
                              y3="-0.06147442"
                              z3="-0.23431263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17180193"
                              y3="-1.24333178"
                              z3="0.04239982">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07460138"
                              y3="1.1932898"
                              z3="-0.09319908">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50060694"
                              y3="-1.14666341"
                              z3="0.45719807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41484608"
                              y3="1.24563575"
                              z3="0.30975773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14433659"
                              y3="0.08969167"
                              z3="0.59322908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05632264"
                              y3="-2.06507255"
                              z3="0.67224091">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89568868"
                              y3="2.22277142"
                              z3="0.41950921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45728297"
                              y3="-0.06185677"
                              z3="-0.23288436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.171215"
                              y3="-1.24419531"
                              z3="0.04386097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0754736"
                              y3="1.19254182"
                              z3="-0.09124288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4998955"
                              y3="-1.14835482"
                              z3="0.45929445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41555974"
                              y3="1.24404429"
                              z3="0.31234652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14427035"
                              y3="0.08760742"
                              z3="0.59588905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05497392"
                              y3="-2.06712788"
                              z3="0.67444577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.8968991"
                              y3="2.22088733"
                              z3="0.42260406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49616536"
                              y3="-2.57641815"
                              z3="-0.11744502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30328826"
                              y3="2.45823805"
                              z3="-0.35886046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13179957"
                              y3="2.60769969"
                              z3="-1.4369265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49748756"
                              y3="-2.57597256"
                              z3="-0.11853486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10928016"
                              y3="-2.69743373"
                              z3="-1.14159933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30166774"
                              y3="2.45852154"
                              z3="-0.36083814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30943126"
                              y3="2.41345687"
                              z3="0.11123937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83822406"
                              y3="3.33783873"
                              z3="0.02187711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13077216"
                              y3="2.6082799"
                              z3="-1.43896846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84070861"
                              y3="3.3373468"
                              z3="0.0231533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31131905"
                              y3="2.41403004"
                              z3="0.11386005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62936164"
                              y3="-2.63863433"
                              z3="0.56157139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10601625"
                              y3="-2.69656861"
                              z3="-1.13999783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18533319"
                              y3="-3.40537689"
                              z3="0.09579054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18656817"
                              y3="-3.40444637"
                              z3="0.09675567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.6296355"
                              y3="-2.63780727"
                              z3="0.55907904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58462971"
                              y3="0.15712152"
                              z3="1.03365291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.72455349"
                              y3="-0.32887887"
                              z3="2.01188743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.93232588"
                              y3="1.19632524"
                              z3="1.11837159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24278817"
                              y3="-0.36242076"
                              z3="0.31933652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58456834"
                              y3="0.15412334"
                              z3="1.03646803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.93076763"
                              y3="1.19316877"
                              z3="1.12824498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.72549464"
                              y3="-0.33842649"
                              z3="2.01117369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2433146"
                              y3="-0.35943007"
                              z3="0.31843211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00053061"
                              y3="-0.49319214"
                              z3="1.69863782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0611422"
                              y3="-0.57556553"
                              z3="2.31274267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05974769"
                              y3="-0.57488831"
                              z3="2.31345683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2871,.2436;-.6721,.2589,-1.9156;.6732,.2592,-1.9151;-1.3702,.4421,-2.7286;1.3719,.4426,-2.7276;1.1125,-.1451,-.6522;-1.1121,-.1457,-.6531;-2.4571,-.0615,-.2343;-3.1718,-1.2433,.0424;-3.0746,1.1933,-.0932;-4.5006,-1.1467,.4572;-4.4148,1.2456,.3098;-5.1443,.0897,.5932;-5.0563,-2.0651,.6722;-4.8957,2.2228,.4195;2.4573,-.0619,-.2329;3.1712,-1.2442,.0439;3.0755,1.1925,-.0912;4.4999,-1.1484,.4593;4.4156,1.244,.3123;5.1443,.0876,.5959;5.055,-2.0671,.6744;4.8969,2.2209,.4226;2.4962,-2.5764,-.1174;2.3033,2.4582,-.3589;2.1318,2.6077,-1.4369;-2.4975,-2.576,-.1185;-2.1093,-2.6974,-1.1416;-2.3017,2.4585,-.3608;-1.3094,2.4135,.1112;-2.8382,3.3378,.0219;-2.1308,2.6083,-1.439;2.8407,3.3373,.0232;1.3113,2.414,.1139;1.6294,-2.6386,.5616;2.106,-2.6966,-1.14;3.1853,-3.4054,.0958;-3.1866,-3.4044,.0968;-1.6296,-2.6378,.5591;-6.5846,.1571,1.0337;-6.7246,-.3289,2.0119;-6.9323,1.1963,1.1184;-7.2428,-.3624,.3193;6.5846,.1541,1.0365;6.9308,1.1932,1.1282;6.7255,-.3384,2.0112;7.2433,-.3594,.3184;-.0005,-.4932,1.6986;-1.0611,-.5756,2.3127;1.0597,-.5749,2.3135;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361387918693</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000116848175 0.000025356055 0.007680773788 0.001854537928</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00006809"
                              y3="-0.28689838"
                              z3="0.24402985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67208154"
                              y3="0.25878112"
                              z3="-1.91520379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67325635"
                              y3="0.25876162"
                              z3="-1.91479136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37021979"
                              y3="0.44182674"
                              z3="-2.72831105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3718984"
                              y3="0.4417585"
                              z3="-2.72747638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11246596"
                              y3="-0.14543062"
                              z3="-0.65190283">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11208378"
                              y3="-0.14542871"
                              z3="-0.65258522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45709586"
                              y3="-0.0613245"
                              z3="-0.23394058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17170055"
                              y3="-1.24319512"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.0747878"
                              y3="1.193419"
                              z3="-0.09323379">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50056794"
                              y3="-1.14655462"
                              z3="0.45771531">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41509553"
                              y3="1.24572149"
                              z3="0.3095528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14449995"
                              y3="0.08975956"
                              z3="0.59321804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0561724"
                              y3="-2.06496699"
                              z3="0.67305344">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8960593"
                              y3="2.22283758"
                              z3="0.41903639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45731379"
                              y3="-0.06204964"
                              z3="-0.23261433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17124608"
                              y3="-1.24431828"
                              z3="0.04442555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0754888"
                              y3="1.1923913"
                              z3="-0.09124353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49996059"
                              y3="-1.14838138"
                              z3="0.45974509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41561217"
                              y3="1.24398882"
                              z3="0.312228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14437876"
                              y3="0.08760821"
                              z3="0.59588494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05502886"
                              y3="-2.06710077"
                              z3="0.6751658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89693954"
                              y3="2.2208627"
                              z3="0.42230551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49618881"
                              y3="-2.57659037"
                              z3="-0.11652141">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3032959"
                              y3="2.45804161"
                              z3="-0.35911763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13348167"
                              y3="2.60826068"
                              z3="-1.43736845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49722006"
                              y3="-2.57582127"
                              z3="-0.11735204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10869677"
                              y3="-2.69748772"
                              z3="-1.14028959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30198583"
                              y3="2.45867692"
                              z3="-0.36119682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30917398"
                              y3="2.41330382"
                              z3="0.109636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83800905"
                              y3="3.3378962"
                              z3="0.02250533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13241225"
                              y3="2.60891085"
                              z3="-1.43948371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8398899"
                              y3="3.33701813"
                              z3="0.0243514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31059256"
                              y3="2.41323057"
                              z3="0.11201647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62879163"
                              y3="-2.63828007"
                              z3="0.56173988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10704329"
                              y3="-2.69743458"
                              z3="-1.13933267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18506665"
                              y3="-3.40547647"
                              z3="0.0979026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1863102"
                              y3="-3.40430309"
                              z3="0.09793127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62953028"
                              y3="-2.63743228"
                              z3="0.56051571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58516186"
                              y3="0.15708411"
                              z3="1.03246932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.72747666"
                              y3="-0.33655964"
                              z3="2.00645159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.93061503"
                              y3="1.19640472"
                              z3="1.1249945">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2436618"
                              y3="-0.35507298"
                              z3="0.31306408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58504925"
                              y3="0.15417685"
                              z3="1.03524545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.92890078"
                              y3="1.19334179"
                              z3="1.13464382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.7284602"
                              y3="-0.34589266"
                              z3="2.00572408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2441893"
                              y3="-0.35197185"
                              z3="0.31213107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00046929"
                              y3="-0.49272648"
                              z3="1.69911531">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06107581"
                              y3="-0.5746813"
                              z3="2.31328584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05982175"
                              y3="-0.57459974"
                              z3="2.31385715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2869,.244;-.6721,.2588,-1.9152;.6733,.2588,-1.9148;-1.3702,.4418,-2.7283;1.3719,.4418,-2.7275;1.1125,-.1454,-.6519;-1.1121,-.1454,-.6526;-2.4571,-.0613,-.2339;-3.1717,-1.2432,.0431;-3.0748,1.1934,-.0932;-4.5006,-1.1466,.4577;-4.4151,1.2457,.3096;-5.1445,.0898,.5932;-5.0562,-2.065,.6731;-4.8961,2.2228,.419;2.4573,-.062,-.2326;3.1712,-1.2443,.0444;3.0755,1.1924,-.0912;4.5,-1.1484,.4597;4.4156,1.244,.3122;5.1444,.0876,.5959;5.055,-2.0671,.6752;4.8969,2.2209,.4223;2.4962,-2.5766,-.1165;2.3033,2.458,-.3591;2.1335,2.6083,-1.4374;-2.4972,-2.5758,-.1174;-2.1087,-2.6975,-1.1403;-2.302,2.4587,-.3612;-1.3092,2.4133,.1096;-2.838,3.3379,.0225;-2.1324,2.6089,-1.4395;2.8399,3.337,.0244;1.3106,2.4132,.112;1.6288,-2.6383,.5617;2.107,-2.6974,-1.1393;3.1851,-3.4055,.0979;-3.1863,-3.4043,.0979;-1.6295,-2.6374,.5605;-6.5852,.1571,1.0325;-6.7275,-.3366,2.0065;-6.9306,1.1964,1.125;-7.2437,-.3551,.3131;6.585,.1542,1.0352;6.9289,1.1933,1.1346;6.7285,-.3459,2.0057;7.2442,-.352,.3121;-.0005,-.4927,1.6991;-1.0611,-.5747,2.3133;1.0598,-.5746,2.3139;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361388172997</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000224142026 0.000032996054 0.011142945027 0.002668159592</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00003554"
                              y3="-0.28653836"
                              z3="0.24461436">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67205258"
                              y3="0.25845688"
                              z3="-1.91478388">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67328671"
                              y3="0.25812913"
                              z3="-1.91447728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37021317"
                              y3="0.4412373"
                              z3="-2.72795148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37192733"
                              y3="0.44056237"
                              z3="-2.72731575">
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                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248042"
                              y3="-0.14571086"
                              z3="-0.65147189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11205435"
                              y3="-0.14513731"
                              z3="-0.65195602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45713066"
                              y3="-0.06116323"
                              z3="-0.2334933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17156379"
                              y3="-1.24306042"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07507831"
                              y3="1.19354501"
                              z3="-0.09332182">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50051365"
                              y3="-1.14648051"
                              z3="0.45838501">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41545441"
                              y3="1.24576847"
                              z3="0.30927207">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14472613"
                              y3="0.08976995"
                              z3="0.59321107">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05594017"
                              y3="-2.06490938"
                              z3="0.67414813">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89658191"
                              y3="2.22285467"
                              z3="0.41843575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45737155"
                              y3="-0.06225028"
                              z3="-0.23229698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17125381"
                              y3="-1.24444397"
                              z3="0.04518248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07559836"
                              y3="1.19222703"
                              z3="-0.09135349">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.500018"
                              y3="-1.14841545"
                              z3="0.46036342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41576321"
                              y3="1.24391238"
                              z3="0.31198118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14454708"
                              y3="0.08758442"
                              z3="0.5958644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0550174"
                              y3="-2.06708014"
                              z3="0.67621495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89710642"
                              y3="2.22081413"
                              z3="0.42180882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49612414"
                              y3="-2.57676673"
                              z3="-0.11516645">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30343545"
                              y3="2.45783686"
                              z3="-0.35957102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13523645"
                              y3="2.60870565"
                              z3="-1.43801337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49683555"
                              y3="-2.57566169"
                              z3="-0.11581077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10795673"
                              y3="-2.69764688"
                              z3="-1.13860429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30246337"
                              y3="2.4588511"
                              z3="-0.3616704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30917569"
                              y3="2.41333368"
                              z3="0.10814096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83810545"
                              y3="3.33799737"
                              z3="0.02275335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13399312"
                              y3="2.60937857"
                              z3="-1.44010308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83925842"
                              y3="3.33669923"
                              z3="0.02524137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31002578"
                              y3="2.41251012"
                              z3="0.11004905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62814024"
                              y3="-2.63778408"
                              z3="0.56238007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1079535"
                              y3="-2.6984694"
                              z3="-1.13821682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18469531"
                              y3="-3.40557187"
                              z3="0.10057022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18590779"
                              y3="-3.40416126"
                              z3="0.09954348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62931786"
                              y3="-2.63692258"
                              z3="0.56235127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58587108"
                              y3="0.1570009"
                              z3="1.03093119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.73165802"
                              y3="-0.34770259"
                              z3="1.99863208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.92790444"
                              y3="1.19639926"
                              z3="1.13495839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24497273"
                              y3="-0.34420516"
                              z3="0.30422972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58569533"
                              y3="0.15418887"
                              z3="1.0336576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.92614046"
                              y3="1.19341163"
                              z3="1.14436598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.73265916"
                              y3="-0.35683983"
                              z3="1.99788729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24537056"
                              y3="-0.34108073"
                              z3="0.30333357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00039195"
                              y3="-0.49188888"
                              z3="1.69976161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06099444"
                              y3="-0.57331554"
                              z3="2.31401127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05991734"
                              y3="-0.57388453"
                              z3="2.31442274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2865,.2446;-.6721,.2585,-1.9148;.6733,.2581,-1.9145;-1.3702,.4412,-2.728;1.3719,.4406,-2.7273;1.1125,-.1457,-.6515;-1.1121,-.1451,-.652;-2.4571,-.0612,-.2335;-3.1716,-1.2431,.0439;-3.0751,1.1935,-.0933;-4.5005,-1.1465,.4584;-4.4155,1.2458,.3093;-5.1447,.0898,.5932;-5.0559,-2.0649,.6741;-4.8966,2.2229,.4184;2.4574,-.0623,-.2323;3.1713,-1.2444,.0452;3.0756,1.1922,-.0914;4.5,-1.1484,.4604;4.4158,1.2439,.312;5.1445,.0876,.5959;5.055,-2.0671,.6762;4.8971,2.2208,.4218;2.4961,-2.5768,-.1152;2.3034,2.4578,-.3596;2.1352,2.6087,-1.438;-2.4968,-2.5757,-.1158;-2.108,-2.6976,-1.1386;-2.3025,2.4589,-.3617;-1.3092,2.4133,.1081;-2.8381,3.338,.0228;-2.134,2.6094,-1.4401;2.8393,3.3367,.0252;1.31,2.4125,.11;1.6281,-2.6378,.5624;2.108,-2.6985,-1.1382;3.1847,-3.4056,.1006;-3.1859,-3.4042,.0995;-1.6293,-2.6369,.5624;-6.5859,.157,1.0309;-6.7317,-.3477,1.9986;-6.9279,1.1964,1.135;-7.245,-.3442,.3042;6.5857,.1542,1.0337;6.9261,1.1934,1.1444;6.7327,-.3568,1.9979;7.2454,-.3411,.3033;-.0004,-.4919,1.6998;-1.061,-.5733,2.314;1.0599,-.5739,2.3144;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361388491942</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000347675929 0.000048767533 0.016805721954 0.003879077284</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00001531"
                              y3="-0.28655385"
                              z3="0.24536553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.6719794"
                              y3="0.25769989"
                              z3="-1.91421635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6733585"
                              y3="0.25667221"
                              z3="-1.91411905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37017291"
                              y3="0.44022633"
                              z3="-2.72744447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37200282"
                              y3="0.43819007"
                              z3="-2.72720114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11251433"
                              y3="-0.14679111"
                              z3="-0.65097826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11201131"
                              y3="-0.14494049"
                              z3="-0.65107666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45715619"
                              y3="-0.06093971"
                              z3="-0.23283653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17154998"
                              y3="-1.24276832"
                              z3="0.04507645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07524616"
                              y3="1.193821"
                              z3="-0.09331114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50059171"
                              y3="-1.14607056"
                              z3="0.4593196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41570096"
                              y3="1.24613895"
                              z3="0.3090526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14498126"
                              y3="0.09019054"
                              z3="0.59330697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05592236"
                              y3="-2.06444175"
                              z3="0.67562637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89688661"
                              y3="2.22326064"
                              z3="0.41785628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45742975"
                              y3="-0.06287814"
                              z3="-0.23187318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17150965"
                              y3="-1.24478222"
                              z3="0.04629148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07540219"
                              y3="1.19180676"
                              z3="-0.09147294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50030548"
                              y3="-1.14830555"
                              z3="0.4613484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41558855"
                              y3="1.24394061"
                              z3="0.31173898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14468065"
                              y3="0.08786676"
                              z3="0.59595798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05541654"
                              y3="-2.06675683"
                              z3="0.67784955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89670847"
                              y3="2.22100129"
                              z3="0.42124115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49662995"
                              y3="-2.57734999"
                              z3="-0.11332944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30304731"
                              y3="2.45719108"
                              z3="-0.36030627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13830441"
                              y3="2.60953129"
                              z3="-1.43911998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49672901"
                              y3="-2.57544846"
                              z3="-0.11385228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10761428"
                              y3="-2.69794912"
                              z3="-1.13654226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30271078"
                              y3="2.45908512"
                              z3="-0.3622064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30847353"
                              y3="2.41294562"
                              z3="0.10551196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83734926"
                              y3="3.33812793"
                              z3="0.02386901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13645283"
                              y3="2.61038577"
                              z3="-1.44089425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83700984"
                              y3="3.33587726"
                              z3="0.02747332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30814401"
                              y3="2.41049826"
                              z3="0.1060246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62719455"
                              y3="-2.63732454"
                              z3="0.56238542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11091338"
                              y3="-2.70074998"
                              z3="-1.13704675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18468834"
                              y3="-3.40584139"
                              z3="0.10523609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18587842"
                              y3="-3.40385291"
                              z3="0.10174914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62930379"
                              y3="-2.63637947"
                              z3="0.56452421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58678259"
                              y3="0.15749369"
                              z3="1.02891619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.73761634"
                              y3="-0.36310101"
                              z3="1.98728576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.92379866"
                              y3="1.19674705"
                              z3="1.14967988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.246744"
                              y3="-0.32767066"
                              z3="0.29204125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58649068"
                              y3="0.15498193"
                              z3="1.03151264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.92172953"
                              y3="1.19410664"
                              z3="1.15839248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.73869913"
                              y3="-0.37142496"
                              z3="1.98649684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24708705"
                              y3="-0.32427501"
                              z3="0.29112038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00027388"
                              y3="-0.49140262"
                              z3="1.7005738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06086804"
                              y3="-0.57185103"
                              z3="2.31497145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06005345"
                              y3="-0.57385363"
                              z3="2.31508337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2866,.2454;-.672,.2577,-1.9142;.6734,.2567,-1.9141;-1.3702,.4402,-2.7274;1.372,.4382,-2.7272;1.1125,-.1468,-.651;-1.112,-.1449,-.6511;-2.4572,-.0609,-.2328;-3.1715,-1.2428,.0451;-3.0752,1.1938,-.0933;-4.5006,-1.1461,.4593;-4.4157,1.2461,.3091;-5.145,.0902,.5933;-5.0559,-2.0644,.6756;-4.8969,2.2233,.4179;2.4574,-.0629,-.2319;3.1715,-1.2448,.0463;3.0754,1.1918,-.0915;4.5003,-1.1483,.4613;4.4156,1.2439,.3117;5.1447,.0879,.596;5.0554,-2.0668,.6778;4.8967,2.221,.4212;2.4966,-2.5773,-.1133;2.303,2.4572,-.3603;2.1383,2.6095,-1.4391;-2.4967,-2.5754,-.1139;-2.1076,-2.6979,-1.1365;-2.3027,2.4591,-.3622;-1.3085,2.4129,.1055;-2.8373,3.3381,.0239;-2.1365,2.6104,-1.4409;2.837,3.3359,.0275;1.3081,2.4105,.106;1.6272,-2.6373,.5624;2.1109,-2.7007,-1.137;3.1847,-3.4058,.1052;-3.1859,-3.4039,.1017;-1.6293,-2.6364,.5645;-6.5868,.1575,1.0289;-6.7376,-.3631,1.9873;-6.9238,1.1967,1.1497;-7.2467,-.3277,.292;6.5865,.155,1.0315;6.9217,1.1941,1.1584;6.7387,-.3714,1.9865;7.2471,-.3243,.2911;-.0003,-.4914,1.7006;-1.0609,-.5719,2.315;1.0601,-.5739,2.3151;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361388888216</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000547978577 0.000068010995 0.007318650042 0.001713704841</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.00001752"
                              y3="-0.28615093"
                              z3="0.24568527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-0.67197955"
                              y3="0.25753385"
                              z3="-1.91403523">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67335955"
                              y3="0.25650404"
                              z3="-1.91394411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37017681"
                              y3="0.43983191"
                              z3="-2.72731859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37200416"
                              y3="0.43778545"
                              z3="-2.72708558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11251099"
                              y3="-0.14666259"
                              z3="-0.65070864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11200475"
                              y3="-0.14479966"
                              z3="-0.65079068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45719106"
                              y3="-0.06092537"
                              z3="-0.23265893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-3.17140504"
                              y3="-1.24278767"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07549707"
                              y3="1.19378939"
                              z3="-0.09349397">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50049249"
                              y3="-1.14618183"
                              z3="0.45975043">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41596942"
                              y3="1.24600422"
                              z3="0.30880055">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14510428"
                              y3="0.0900071"
                              z3="0.59330032">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05564893"
                              y3="-2.06458367"
                              z3="0.6763895">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89729336"
                              y3="2.22308664"
                              z3="0.41740485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45746273"
                              y3="-0.06283716"
                              z3="-0.23169796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17138759"
                              y3="-1.24476561"
                              z3="0.0467361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07561346"
                              y3="1.19180756"
                              z3="-0.09158709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50022234"
                              y3="-1.14836682"
                              z3="0.46171564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41582217"
                              y3="1.24385782"
                              z3="0.31155132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14479529"
                              y3="0.08773798"
                              z3="0.59594066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05518543"
                              y3="-2.06684313"
                              z3="0.67849503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89705154"
                              y3="2.22088502"
                              z3="0.42090572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49632187"
                              y3="-2.57729389"
                              z3="-0.11246097">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30339148"
                              y3="2.45724145"
                              z3="-0.36059357">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13908003"
                              y3="2.60970148"
                              z3="-1.43945106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.4963518"
                              y3="-2.57541876"
                              z3="-0.11283716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10694535"
                              y3="-2.69812623"
                              z3="-1.1354015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.3031352"
                              y3="2.45911161"
                              z3="-0.36264082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3087631"
                              y3="2.41307587"
                              z3="0.10478654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83774348"
                              y3="3.33812303"
                              z3="0.02354463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13721585"
                              y3="2.61039797"
                              z3="-1.44138052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83723527"
                              y3="3.33586566"
                              z3="0.02746564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30831924"
                              y3="2.41055396"
                              z3="0.105356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62679825"
                              y3="-2.63690008"
                              z3="0.56316762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11073465"
                              y3="-2.70102851"
                              z3="-1.13617673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18423252"
                              y3="-3.40580226"
                              z3="0.10649258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18544718"
                              y3="-3.40386759"
                              z3="0.10279743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62907909"
                              y3="-2.63605517"
                              z3="0.56577917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5871715"
                              y3="0.15728209"
                              z3="1.0280506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.74023318"
                              y3="-0.37019227"
                              z3="1.98214662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.92194384"
                              y3="1.19631789"
                              z3="1.15625824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24752006"
                              y3="-0.32060972"
                              z3="0.28675586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58687875"
                              y3="0.15471935"
                              z3="1.03060317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.92007172"
                              y3="1.19356984"
                              z3="1.16493254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.74138384"
                              y3="-0.37874361"
                              z3="1.98133555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24761628"
                              y3="-0.31741467"
                              z3="0.28582351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00026427"
                              y3="-0.49058329"
                              z3="1.70094998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06086175"
                              y3="-0.5708728"
                              z3="2.31535956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0600713"
                              y3="-0.57289454"
                              z3="2.31545661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2862,.2457;-.672,.2575,-1.914;.6734,.2565,-1.9139;-1.3702,.4398,-2.7273;1.372,.4378,-2.7271;1.1125,-.1467,-.6507;-1.112,-.1448,-.6508;-2.4572,-.0609,-.2327;-3.1714,-1.2428,.0456;-3.0755,1.1938,-.0935;-4.5005,-1.1462,.4598;-4.416,1.246,.3088;-5.1451,.09,.5933;-5.0556,-2.0646,.6764;-4.8973,2.2231,.4174;2.4575,-.0628,-.2317;3.1714,-1.2448,.0467;3.0756,1.1918,-.0916;4.5002,-1.1484,.4617;4.4158,1.2439,.3116;5.1448,.0877,.5959;5.0552,-2.0668,.6785;4.8971,2.2209,.4209;2.4963,-2.5773,-.1125;2.3034,2.4572,-.3606;2.1391,2.6097,-1.4395;-2.4964,-2.5754,-.1128;-2.1069,-2.6981,-1.1354;-2.3031,2.4591,-.3626;-1.3088,2.4131,.1048;-2.8377,3.3381,.0235;-2.1372,2.6104,-1.4414;2.8372,3.3359,.0275;1.3083,2.4106,.1054;1.6268,-2.6369,.5632;2.1107,-2.701,-1.1362;3.1842,-3.4058,.1065;-3.1854,-3.4039,.1028;-1.6291,-2.6361,.5658;-6.5872,.1573,1.0281;-6.7402,-.3702,1.9821;-6.9219,1.1963,1.1563;-7.2475,-.3206,.2868;6.5869,.1547,1.0306;6.9201,1.1936,1.1649;6.7414,-.3787,1.9813;7.2476,-.3174,.2858;-.0003,-.4906,1.7009;-1.0609,-.5709,2.3154;1.0601,-.5729,2.3155;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361389202563</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000410419144 0.000064011369 0.011330478154 0.002476728708</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00001327"
                              y3="-0.28608398"
                              z3="0.24588036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67196245"
                              y3="0.25699841"
                              z3="-1.91399157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67337716"
                              y3="0.25581182"
                              z3="-1.91392415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37015139"
                              y3="0.43915212"
                              z3="-2.72730954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37202363"
                              y3="0.436815"
                              z3="-2.72712114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11251417"
                              y3="-0.14706403"
                              z3="-0.65058617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11200876"
                              y3="-0.14493436"
                              z3="-0.65063237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45720776"
                              y3="-0.06097841"
                              z3="-0.23255566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17137507"
                              y3="-1.24276412"
                              z3="0.04603053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07553851"
                              y3="1.19377648"
                              z3="-0.09365723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50045588"
                              y3="-1.14607231"
                              z3="0.46026265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41596556"
                              y3="1.24607312"
                              z3="0.30870875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.1450985"
                              y3="0.09011778"
                              z3="0.59347191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05552631"
                              y3="-2.06442899"
                              z3="0.67729887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89725613"
                              y3="2.22318048"
                              z3="0.41724987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45747536"
                              y3="-0.06310382"
                              z3="-0.23161103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17137199"
                              y3="-1.24490663"
                              z3="0.04733626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07562598"
                              y3="1.19161179"
                              z3="-0.09189988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.5002051"
                              y3="-1.14835132"
                              z3="0.46237058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4157843"
                              y3="1.24381064"
                              z3="0.3112996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14478601"
                              y3="0.08778287"
                              z3="0.59608959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05509389"
                              y3="-2.06674775"
                              z3="0.67966688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89696569"
                              y3="2.22088525"
                              z3="0.42046538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49629368"
                              y3="-2.57750916"
                              z3="-0.11122375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30338547"
                              y3="2.4569556"
                              z3="-0.3612612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13907906"
                              y3="2.60910522"
                              z3="-1.44013649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49628533"
                              y3="-2.57543208"
                              z3="-0.11191151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1067068"
                              y3="-2.69841091"
                              z3="-1.1343801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30315559"
                              y3="2.45904192"
                              z3="-0.36299476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3089429"
                              y3="2.41320719"
                              z3="0.10476476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83790823"
                              y3="3.33815579"
                              z3="0.02273595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13690735"
                              y3="2.60997207"
                              z3="-1.44171833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83720176"
                              y3="3.33569167"
                              z3="0.02654008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3083392"
                              y3="2.41038466"
                              z3="0.10469529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62673542"
                              y3="-2.63677792"
                              z3="0.56439878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11075433"
                              y3="-2.70177146"
                              z3="-1.13490312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18419495"
                              y3="-3.405903"
                              z3="0.10817655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18541418"
                              y3="-3.40382378"
                              z3="0.10383219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62911733"
                              y3="-2.63588482"
                              z3="0.56686215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58745788"
                              y3="0.15754228"
                              z3="1.02722571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.74388004"
                              y3="-0.38025717"
                              z3="1.97477381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.91876227"
                              y3="1.19601775"
                              z3="1.16672407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24837361"
                              y3="-0.30927924"
                              z3="0.27972836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58715326"
                              y3="0.15512632"
                              z3="1.02973683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.9169005"
                              y3="1.19341078"
                              z3="1.1747399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.74492486"
                              y3="-0.38784202"
                              z3="1.97406988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24849313"
                              y3="-0.30620652"
                              z3="0.27910402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00027788"
                              y3="-0.4899524"
                              z3="1.70122293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06088729"
                              y3="-0.56987982"
                              z3="2.31566427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06006043"
                              y3="-0.57217761"
                              z3="2.31574304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2861,.2459;-.672,.257,-1.914;.6734,.2558,-1.9139;-1.3702,.4392,-2.7273;1.372,.4368,-2.7271;1.1125,-.1471,-.6506;-1.112,-.1449,-.6506;-2.4572,-.061,-.2326;-3.1714,-1.2428,.046;-3.0755,1.1938,-.0937;-4.5005,-1.1461,.4603;-4.416,1.2461,.3087;-5.1451,.0901,.5935;-5.0555,-2.0644,.6773;-4.8973,2.2232,.4172;2.4575,-.0631,-.2316;3.1714,-1.2449,.0473;3.0756,1.1916,-.0919;4.5002,-1.1484,.4624;4.4158,1.2438,.3113;5.1448,.0878,.5961;5.0551,-2.0667,.6797;4.897,2.2209,.4205;2.4963,-2.5775,-.1112;2.3034,2.457,-.3613;2.1391,2.6091,-1.4401;-2.4963,-2.5754,-.1119;-2.1067,-2.6984,-1.1344;-2.3032,2.459,-.363;-1.3089,2.4132,.1048;-2.8379,3.3382,.0227;-2.1369,2.61,-1.4417;2.8372,3.3357,.0265;1.3083,2.4104,.1047;1.6267,-2.6368,.5644;2.1108,-2.7018,-1.1349;3.1842,-3.4059,.1082;-3.1854,-3.4038,.1038;-1.6291,-2.6359,.5669;-6.5875,.1575,1.0272;-6.7439,-.3803,1.9748;-6.9188,1.196,1.1667;-7.2484,-.3093,.2797;6.5872,.1551,1.0297;6.9169,1.1934,1.1747;6.7449,-.3878,1.9741;7.2485,-.3062,.2791;-.0003,-.49,1.7012;-1.0609,-.5699,2.3157;1.0601,-.5722,2.3157;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361389835875</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000392844834 0.000052336470 0.015853477488 0.003583090607</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00001146"
                              y3="-0.28572392"
                              z3="0.24609606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67196866"
                              y3="0.25621825"
                              z3="-1.91406288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67337398"
                              y3="0.25517205"
                              z3="-1.91393335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37013657"
                              y3="0.43796895"
                              z3="-2.72748258">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37202522"
                              y3="0.43590728"
                              z3="-2.72717516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125028"
                              y3="-0.14710269"
                              z3="-0.65039885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11202238"
                              y3="-0.14523279"
                              z3="-0.65055802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45723675"
                              y3="-0.06120245"
                              z3="-0.2325378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17125058"
                              y3="-1.24289368"
                              z3="0.04671403">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07565308"
                              y3="1.19358386"
                              z3="-0.09409677">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50029086"
                              y3="-1.14611973"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41598282"
                              y3="1.24595632"
                              z3="0.30847455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14502536"
                              y3="0.09005284"
                              z3="0.59379536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05517011"
                              y3="-2.06442148"
                              z3="0.67887676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89727004"
                              y3="2.22308064"
                              z3="0.41686891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45748319"
                              y3="-0.06314611"
                              z3="-0.23149438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17117341"
                              y3="-1.24488799"
                              z3="0.04813589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07581144"
                              y3="1.19157351"
                              z3="-0.09231998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49998778"
                              y3="-1.14830166"
                              z3="0.46330386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41589675"
                              y3="1.24379036"
                              z3="0.31102506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14474743"
                              y3="0.08778108"
                              z3="0.59639729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05464395"
                              y3="-2.0666672"
                              z3="0.68131132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89714159"
                              y3="2.2208596"
                              z3="0.4199737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49589489"
                              y3="-2.5774884"
                              z3="-0.10955551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30367362"
                              y3="2.45688332"
                              z3="-0.36211119">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13847614"
                              y3="2.60814756"
                              z3="-1.44093461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49602629"
                              y3="-2.57558179"
                              z3="-0.11045218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10628198"
                              y3="-2.69903314"
                              z3="-1.13279383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30331104"
                              y3="2.45878248"
                              z3="-0.36383672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30947022"
                              y3="2.41347872"
                              z3="0.10474005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83849549"
                              y3="3.3380917"
                              z3="0.02082057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13624004"
                              y3="2.60889544"
                              z3="-1.44252649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8379991"
                              y3="3.33581588"
                              z3="0.02449197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30904296"
                              y3="2.41093871"
                              z3="0.10472708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62673254"
                              y3="-2.63645023"
                              z3="0.56662766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10966812"
                              y3="-2.70207433"
                              z3="-1.13295543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18387737"
                              y3="-3.40584512"
                              z3="0.10970941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18511127"
                              y3="-3.40392579"
                              z3="0.10559946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62896113"
                              y3="-2.6356237"
                              z3="0.5684852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58777716"
                              y3="0.15770447"
                              z3="1.02619852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.74884491"
                              y3="-0.39489507"
                              z3="1.96469414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.9140436"
                              y3="1.19574711"
                              z3="1.18173012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24973978"
                              y3="-0.29342576"
                              z3="0.26950402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58752138"
                              y3="0.15524038"
                              z3="1.02864635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.91251554"
                              y3="1.19299716"
                              z3="1.18944012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.74992789"
                              y3="-0.40231655"
                              z3="1.96399619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.24962945"
                              y3="-0.29071088"
                              z3="0.26903615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00033509"
                              y3="-0.48867863"
                              z3="1.70156561">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06096629"
                              y3="-0.56842344"
                              z3="2.31599213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06000595"
                              y3="-0.57041177"
                              z3="2.31616727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2857,.2461;-.672,.2562,-1.9141;.6734,.2552,-1.9139;-1.3701,.438,-2.7275;1.372,.4359,-2.7272;1.1125,-.1471,-.6504;-1.112,-.1452,-.6506;-2.4572,-.0612,-.2325;-3.1713,-1.2429,.0467;-3.0757,1.1936,-.0941;-4.5003,-1.1461,.4611;-4.416,1.246,.3085;-5.145,.0901,.5938;-5.0552,-2.0644,.6789;-4.8973,2.2231,.4169;2.4575,-.0631,-.2315;3.1712,-1.2449,.0481;3.0758,1.1916,-.0923;4.5,-1.1483,.4633;4.4159,1.2438,.311;5.1447,.0878,.5964;5.0546,-2.0667,.6813;4.8971,2.2209,.42;2.4959,-2.5775,-.1096;2.3037,2.4569,-.3621;2.1385,2.6081,-1.4409;-2.496,-2.5756,-.1105;-2.1063,-2.699,-1.1328;-2.3033,2.4588,-.3638;-1.3095,2.4135,.1047;-2.8385,3.3381,.0208;-2.1362,2.6089,-1.4425;2.838,3.3358,.0245;1.309,2.4109,.1047;1.6267,-2.6365,.5666;2.1097,-2.7021,-1.133;3.1839,-3.4058,.1097;-3.1851,-3.4039,.1056;-1.629,-2.6356,.5685;-6.5878,.1577,1.0262;-6.7488,-.3949,1.9647;-6.914,1.1957,1.1817;-7.2497,-.2934,.2695;6.5875,.1552,1.0286;6.9125,1.193,1.1894;6.7499,-.4023,1.964;7.2496,-.2907,.269;-.0003,-.4887,1.7016;-1.061,-.5684,2.316;1.06,-.5704,2.3162;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361390693261</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000340696332 0.000061285676 0.026818532378 0.005158719752</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              x3="-0.00003977"
                              y3="-0.28686345"
                              z3="0.24546896">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67210347"
                              y3="0.25375359"
                              z3="-1.91499537">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67324202"
                              y3="0.25335903"
                              z3="-1.91471332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37025852"
                              y3="0.43501292"
                              z3="-2.72849418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37184601"
                              y3="0.43423773"
                              z3="-2.72791131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1124751"
                              y3="-0.1481394"
                              z3="-0.65096118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11209683"
                              y3="-0.14747167"
                              z3="-0.65142172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45713449"
                              y3="-0.0623734"
                              z3="-0.23301229">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17164386"
                              y3="-1.24340129"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07460138"
                              y3="1.19289321"
                              z3="-0.09459579">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50036049"
                              y3="-1.14561471"
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41451493"
                              y3="1.24630405"
                              z3="0.30889837">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14418457"
                              y3="0.09095772"
                              z3="0.59505205">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0555441"
                              y3="-2.06345496"
                              z3="0.68134728">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89498781"
                              y3="2.22377255"
                              z3="0.41756689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45735074"
                              y3="-0.06352888"
                              z3="-0.23191328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17130562"
                              y3="-1.24480933"
                              z3="0.0486407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0751655"
                              y3="1.19152555"
                              z3="-0.09310791">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49986626"
                              y3="-1.14749524"
                              z3="0.46459451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41489962"
                              y3="1.24446335"
                              z3="0.31102914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14405137"
                              y3="0.08884817"
                              z3="0.59743526">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05462426"
                              y3="-2.06553372"
                              z3="0.68362713">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89564278"
                              y3="2.22176393"
                              z3="0.42001324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49652757"
                              y3="-2.57771847"
                              z3="-0.10831322">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30241897"
                              y3="2.45629709"
                              z3="-0.36350284">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13252487"
                              y3="2.60419421"
                              z3="-1.44206546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49726099"
                              y3="-2.57654437"
                              z3="-0.1093992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10847537"
                              y3="-2.7010056"
                              z3="-1.13192049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30131526"
                              y3="2.45739818"
                              z3="-0.36469664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30909934"
                              y3="2.4130343"
                              z3="0.10749828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83769286"
                              y3="3.33763257"
                              z3="0.01617889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13035154"
                              y3="2.60489294"
                              z3="-1.4431384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83865051"
                              y3="3.33628422"
                              z3="0.01816671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30974496"
                              y3="2.41199351"
                              z3="0.10774113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62850147"
                              y3="-2.63729341"
                              z3="0.56934792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10845306"
                              y3="-2.70217774"
                              z3="-1.13110653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18535354"
                              y3="-3.40575154"
                              z3="0.10956619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18655129"
                              y3="-3.40434895"
                              z3="0.1078738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62974123"
                              y3="-2.6365222"
                              z3="0.56887621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.587252"
                              y3="0.16008348"
                              z3="1.02606233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.75554028"
                              y3="-0.41387021"
                              z3="1.95053969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.90523395"
                              y3="1.19702921"
                              z3="1.20545022">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25102269"
                              y3="-0.26660723"
                              z3="0.25665125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58699341"
                              y3="0.15748701"
                              z3="1.02893872">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.90477358"
                              y3="1.19409576"
                              z3="1.21015805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.75519922"
                              y3="-0.41797854"
                              z3="1.95237158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25098089"
                              y3="-0.26767729"
                              z3="0.25900442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00039006"
                              y3="-0.4888202"
                              z3="1.70107861">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06103015"
                              y3="-0.56879392"
                              z3="2.31546998">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05996547"
                              y3="-0.56943519"
                              z3="2.31588394">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2869,.2455;-.6721,.2538,-1.915;.6732,.2534,-1.9147;-1.3703,.435,-2.7285;1.3718,.4342,-2.7279;1.1125,-.1481,-.651;-1.1121,-.1475,-.6514;-2.4571,-.0624,-.233;-3.1716,-1.2434,.0472;-3.0746,1.1929,-.0946;-4.5004,-1.1456,.4626;-4.4145,1.2463,.3089;-5.1442,.091,.5951;-5.0555,-2.0635,.6813;-4.895,2.2238,.4176;2.4574,-.0635,-.2319;3.1713,-1.2448,.0486;3.0752,1.1915,-.0931;4.4999,-1.1475,.4646;4.4149,1.2445,.311;5.1441,.0888,.5974;5.0546,-2.0655,.6836;4.8956,2.2218,.42;2.4965,-2.5777,-.1083;2.3024,2.4563,-.3635;2.1325,2.6042,-1.4421;-2.4973,-2.5765,-.1094;-2.1085,-2.701,-1.1319;-2.3013,2.4574,-.3647;-1.3091,2.413,.1075;-2.8377,3.3376,.0162;-2.1304,2.6049,-1.4431;2.8387,3.3363,.0182;1.3097,2.412,.1077;1.6285,-2.6373,.5693;2.1085,-2.7022,-1.1311;3.1854,-3.4058,.1096;-3.1866,-3.4043,.1079;-1.6297,-2.6365,.5689;-6.5873,.1601,1.0261;-6.7555,-.4139,1.9505;-6.9052,1.197,1.2055;-7.251,-.2666,.2567;6.587,.1575,1.0289;6.9048,1.1941,1.2102;6.7552,-.418,1.9524;7.251,-.2677,.259;-.0004,-.4888,1.7011;-1.061,-.5688,2.3155;1.06,-.5694,2.3159;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361391989047</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000414424432 0.000078514184 0.034283149413 0.007371944914</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00023381"
                              y3="-0.29056937"
                              z3="0.24267911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.6720516"
                              y3="0.25055146"
                              z3="-1.91777022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67329219"
                              y3="0.25166649"
                              z3="-1.91681923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36999154"
                              y3="0.43205931"
                              z3="-2.73128724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37197207"
                              y3="0.43423749"
                              z3="-2.72943849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249732"
                              y3="-0.14993424"
                              z3="-0.65307085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11221427"
                              y3="-0.15208075"
                              z3="-0.65476577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45680852"
                              y3="-0.06442562"
                              z3="-0.23535392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17322955"
                              y3="-1.24417725"
                              z3="0.04482353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07162333"
                              y3="1.19184742"
                              z3="-0.09566814">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50128004"
                              y3="-1.14416404"
                              z3="0.46146892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41096109"
                              y3="1.24758584"
                              z3="0.30919355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14244375"
                              y3="0.09355236"
                              z3="0.59563314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05807784"
                              y3="-2.06104309"
                              z3="0.67995768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88948558"
                              y3="2.22584662"
                              z3="0.4186135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45698067"
                              y3="-0.06416676"
                              z3="-0.23313851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17176014"
                              y3="-1.24471976"
                              z3="0.04770141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07329438"
                              y3="1.19153198"
                              z3="-0.09299434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49956586"
                              y3="-1.14613573"
                              z3="0.46597813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41212016"
                              y3="1.24575025"
                              z3="0.3134402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14205883"
                              y3="0.09076888"
                              z3="0.60068732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05479713"
                              y3="-2.06366063"
                              z3="0.68575062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89152961"
                              y3="2.22349653"
                              z3="0.42400059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49848378"
                              y3="-2.57819567"
                              z3="-0.11022089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29906335"
                              y3="2.45534747"
                              z3="-0.3631574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.11774482"
                              y3="2.59651763"
                              z3="-1.44086161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.5014288"
                              y3="-2.57836076"
                              z3="-0.11336951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11579481"
                              y3="-2.70362922"
                              z3="-1.136834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29597633"
                              y3="2.45491732"
                              z3="-0.36526378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3072112"
                              y3="2.41172588"
                              z3="0.11452069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83456041"
                              y3="3.33684734"
                              z3="0.00863118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.11676681"
                              y3="2.59802452"
                              z3="-1.44301103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83990767"
                              y3="3.33737981"
                              z3="0.00770268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31115914"
                              y3="2.41440618"
                              z3="0.11873206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6330946"
                              y3="-2.64071263"
                              z3="0.57075335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10611516"
                              y3="-2.70040998"
                              z3="-1.13186256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18946477"
                              y3="-3.40574431"
                              z3="0.10281952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19130604"
                              y3="-3.40501221"
                              z3="0.10594865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.6323515"
                              y3="-2.63960365"
                              z3="0.56256281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5838696"
                              y3="0.16532834"
                              z3="1.03147599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.74365503"
                              y3="-0.37958706"
                              z3="1.97397192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.90855499"
                              y3="1.20400462"
                              z3="1.18028313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24744582"
                              y3="-0.28948818"
                              z3="0.2804295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58454645"
                              y3="0.16161532"
                              z3="1.03337976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.89179162"
                              y3="1.19639162"
                              z3="1.24186138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.75945518"
                              y3="-0.43666895"
                              z3="1.94125828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25227799"
                              y3="-0.23555455"
                              z3="0.25145293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00099081"
                              y3="-0.49289629"
                              z3="1.69825543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06174891"
                              y3="-0.57445215"
                              z3="2.31224545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05921866"
                              y3="-0.57192447"
                              z3="2.31372688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2906,.2427;-.6721,.2506,-1.9178;.6733,.2517,-1.9168;-1.37,.4321,-2.7313;1.372,.4342,-2.7294;1.1125,-.1499,-.6531;-1.1122,-.1521,-.6548;-2.4568,-.0644,-.2354;-3.1732,-1.2442,.0448;-3.0716,1.1918,-.0957;-4.5013,-1.1442,.4615;-4.411,1.2476,.3092;-5.1424,.0936,.5956;-5.0581,-2.061,.68;-4.8895,2.2258,.4186;2.457,-.0642,-.2331;3.1718,-1.2447,.0477;3.0733,1.1915,-.093;4.4996,-1.1461,.466;4.4121,1.2458,.3134;5.1421,.0908,.6007;5.0548,-2.0637,.6858;4.8915,2.2235,.424;2.4985,-2.5782,-.1102;2.2991,2.4553,-.3632;2.1177,2.5965,-1.4409;-2.5014,-2.5784,-.1134;-2.1158,-2.7036,-1.1368;-2.296,2.4549,-.3653;-1.3072,2.4117,.1145;-2.8346,3.3368,.0086;-2.1168,2.598,-1.443;2.8399,3.3374,.0077;1.3112,2.4144,.1187;1.6331,-2.6407,.5708;2.1061,-2.7004,-1.1319;3.1895,-3.4057,.1028;-3.1913,-3.405,.1059;-1.6324,-2.6396,.5626;-6.5839,.1653,1.0315;-6.7437,-.3796,1.974;-6.9086,1.204,1.1803;-7.2474,-.2895,.2804;6.5845,.1616,1.0334;6.8918,1.1964,1.2419;6.7595,-.4367,1.9413;7.2523,-.2356,.2515;-.001,-.4929,1.6983;-1.0617,-.5745,2.3122;1.0592,-.5719,2.3137;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361388609755</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.001009448595 0.000199343576 0.010879223067 0.002455890510</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00016386"
                              y3="-0.28988759"
                              z3="0.24377108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67191608"
                              y3="0.25072496"
                              z3="-1.91683667">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6734289"
                              y3="0.25088515"
                              z3="-1.91619374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36992725"
                              y3="0.43180575"
                              z3="-2.73047987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37215686"
                              y3="0.43208827"
                              z3="-2.72918834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253306"
                              y3="-0.15021986"
                              z3="-0.65227232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11211217"
                              y3="-0.15055458"
                              z3="-0.65335782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45692341"
                              y3="-0.06352511"
                              z3="-0.23443549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17309181"
                              y3="-1.24362051"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07238182"
                              y3="1.19254958"
                              z3="-0.09512461">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50139086"
                              y3="-1.14407456"
                              z3="0.46154664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41200342"
                              y3="1.24778095"
                              z3="0.30916774">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14316526"
                              y3="0.09344891"
                              z3="0.59534123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05794986"
                              y3="-2.06118082"
                              z3="0.67989006">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89099661"
                              y3="2.22590266"
                              z3="0.41831262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45712548"
                              y3="-0.0642994"
                              z3="-0.23250827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17212502"
                              y3="-1.24486751"
                              z3="0.04802557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07338116"
                              y3="1.19141898"
                              z3="-0.09240735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50015709"
                              y3="-1.14627142"
                              z3="0.46552633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41253013"
                              y3="1.24566689"
                              z3="0.31327076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14272392"
                              y3="0.0906976"
                              z3="0.59983625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05563463"
                              y3="-2.0637939"
                              z3="0.68483601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89197684"
                              y3="2.22345579"
                              z3="0.42354441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49896057"
                              y3="-2.5784467"
                              z3="-0.11012749">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29934477"
                              y3="2.4554151"
                              z3="-0.36261382">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12645175"
                              y3="2.60165287"
                              z3="-1.4408657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50084453"
                              y3="-2.57767499"
                              z3="-0.11268383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11535932"
                              y3="-2.70306527"
                              z3="-1.13632393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29743537"
                              y3="2.4560222"
                              z3="-0.36516218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30613031"
                              y3="2.41110195"
                              z3="0.10886053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8335487"
                              y3="3.33713763"
                              z3="0.01398684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12435151"
                              y3="2.6022845"
                              z3="-1.44339952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8360709"
                              y3="3.33622144"
                              z3="0.01639923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30797548"
                              y3="2.41124589"
                              z3="0.11132782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63101391"
                              y3="-2.63967325"
                              z3="0.56751303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11095614"
                              y3="-2.70244704"
                              z3="-1.13303033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18879736"
                              y3="-3.40583588"
                              z3="0.10699208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19056414"
                              y3="-3.40450379"
                              z3="0.10686545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63150978"
                              y3="-2.63858277"
                              z3="0.56311944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58498188"
                              y3="0.16445065"
                              z3="1.03017922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.74548077"
                              y3="-0.38481028"
                              z3="1.97040068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.90926524"
                              y3="1.20310811"
                              z3="1.18322144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.24867999"
                              y3="-0.28737708"
                              z3="0.27629718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58544468"
                              y3="0.1611305"
                              z3="1.03178672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.89641331"
                              y3="1.19640989"
                              z3="1.23098216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.75832263"
                              y3="-0.42948983"
                              z3="1.94460262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25167872"
                              y3="-0.24547087"
                              z3="0.25387164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00079806"
                              y3="-0.49268934"
                              z3="1.69927817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06152565"
                              y3="-0.57331325"
                              z3="2.31342992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05942389"
                              y3="-0.57284724"
                              z3="2.31442098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2899,.2438;-.6719,.2507,-1.9168;.6734,.2509,-1.9162;-1.3699,.4318,-2.7305;1.3722,.4321,-2.7292;1.1125,-.1502,-.6523;-1.1121,-.1506,-.6534;-2.4569,-.0635,-.2344;-3.1731,-1.2436,.0455;-3.0724,1.1925,-.0951;-4.5014,-1.1441,.4615;-4.412,1.2478,.3092;-5.1432,.0934,.5953;-5.0579,-2.0612,.6799;-4.891,2.2259,.4183;2.4571,-.0643,-.2325;3.1721,-1.2449,.048;3.0734,1.1914,-.0924;4.5002,-1.1463,.4655;4.4125,1.2457,.3133;5.1427,.0907,.5998;5.0556,-2.0638,.6848;4.892,2.2235,.4235;2.499,-2.5784,-.1101;2.2993,2.4554,-.3626;2.1265,2.6017,-1.4409;-2.5008,-2.5777,-.1127;-2.1154,-2.7031,-1.1363;-2.2974,2.456,-.3652;-1.3061,2.4111,.1089;-2.8335,3.3371,.014;-2.1244,2.6023,-1.4434;2.8361,3.3362,.0164;1.308,2.4112,.1113;1.631,-2.6397,.5675;2.111,-2.7024,-1.133;3.1888,-3.4058,.107;-3.1906,-3.4045,.1069;-1.6315,-2.6386,.5631;-6.585,.1645,1.0302;-6.7455,-.3848,1.9704;-6.9093,1.2031,1.1832;-7.2487,-.2874,.2763;6.5854,.1611,1.0318;6.8964,1.1964,1.231;6.7583,-.4295,1.9446;7.2517,-.2455,.2539;-.0008,-.4927,1.6993;-1.0615,-.5733,2.3134;1.0594,-.5728,2.3144;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361391724217</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000306671798 0.000059676811 0.018457854688 0.003543962151</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00009166"
                              y3="-0.28885286"
                              z3="0.24533119">
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                        </atom>
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                              id="a2"
                              x3="-0.67178438"
                              y3="0.25052411"
                              z3="-1.91561325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67357087"
                              y3="0.24984691"
                              z3="-1.91521731">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36983878"
                              y3="0.43097209"
                              z3="-2.72942235">
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                        </atom>
                        <atom elementType="H"
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                              x3="1.37232544"
                              y3="0.42955177"
                              z3="-2.72860172">
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                        <atom elementType="N"
                              id="a6"
                              x3="1.11256986"
                              y3="-0.15043475"
                              z3="-0.65101335">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11200188"
                              y3="-0.14923146"
                              z3="-0.65163497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45704184"
                              y3="-0.06282333"
                              z3="-0.23329999">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17278433"
                              y3="-1.24315829"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07324379"
                              y3="1.19307012"
                              z3="-0.09490637">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50138253"
                              y3="-1.144027"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41311248"
                              y3="1.24785201"
                              z3="0.30869853">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14390822"
                              y3="0.09324197"
                              z3="0.594953">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0575446"
                              y3="-2.06131168"
                              z3="0.68097141">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89262714"
                              y3="2.22582125"
                              z3="0.4172821">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4573184"
                              y3="-0.06453863"
                              z3="-0.23159366">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17230923"
                              y3="-1.24506264"
                              z3="0.04909951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07372465"
                              y3="1.19120003"
                              z3="-0.09212999">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50062551"
                              y3="-1.14645347"
                              z3="0.46579467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41314168"
                              y3="1.24547526"
                              z3="0.31271163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14346263"
                              y3="0.09048435"
                              z3="0.59904393">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05612537"
                              y3="-2.06395858"
                              z3="0.68520386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89274246"
                              y3="2.22327219"
                              z3="0.42240464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49898057"
                              y3="-2.57868753"
                              z3="-0.10837548">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29959567"
                              y3="2.45515943"
                              z3="-0.36242805">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12780623"
                              y3="2.60194789"
                              z3="-1.44081177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49987386"
                              y3="-2.57704324"
                              z3="-0.11034607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11383483"
                              y3="-2.70280208"
                              z3="-1.13381005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29880266"
                              y3="2.45677695"
                              z3="-0.36549932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30638041"
                              y3="2.41144619"
                              z3="0.10607318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83404833"
                              y3="3.33761548"
                              z3="0.01552043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12830283"
                              y3="2.60395652"
                              z3="-1.44403106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83565571"
                              y3="3.33584417"
                              z3="0.0177115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30770596"
                              y3="2.4105109"
                              z3="0.11040008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62921796"
                              y3="-2.63843738"
                              z3="0.56697255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11402111"
                              y3="-2.70451334"
                              z3="-1.13211042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1878802"
                              y3="-3.40595642"
                              z3="0.11212021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18943661"
                              y3="-3.40405284"
                              z3="0.10925291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63075048"
                              y3="-2.63728977"
                              z3="0.56589474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58662302"
                              y3="0.16371193"
                              z3="1.02698733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.75278619"
                              y3="-0.40326813"
                              z3="1.95591942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.90593125"
                              y3="1.20135643"
                              z3="1.19899527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25077097"
                              y3="-0.27001276"
                              z3="0.26197181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58690521"
                              y3="0.16075832"
                              z3="1.02858223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.89628159"
                              y3="1.19528415"
                              z3="1.2354375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.76305305"
                              y3="-0.43731828"
                              z3="1.93604235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25235443"
                              y3="-0.2380838"
                              z3="0.24557963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00062819"
                              y3="-0.49127549"
                              z3="1.70088659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06134283"
                              y3="-0.57087196"
                              z3="2.31519232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05962988"
                              y3="-0.57213137"
                              z3="2.31577527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2889,.2453;-.6718,.2505,-1.9156;.6736,.2498,-1.9152;-1.3698,.431,-2.7294;1.3723,.4296,-2.7286;1.1126,-.1504,-.651;-1.112,-.1492,-.6516;-2.457,-.0628,-.2333;-3.1728,-1.2432,.0468;-3.0732,1.1931,-.0949;-4.5014,-1.144,.4623;-4.4131,1.2479,.3087;-5.1439,.0932,.595;-5.0575,-2.0613,.681;-4.8926,2.2258,.4173;2.4573,-.0645,-.2316;3.1723,-1.2451,.0491;3.0737,1.1912,-.0921;4.5006,-1.1465,.4658;4.4131,1.2455,.3127;5.1435,.0905,.599;5.0561,-2.064,.6852;4.8927,2.2233,.4224;2.499,-2.5787,-.1084;2.2996,2.4552,-.3624;2.1278,2.6019,-1.4408;-2.4999,-2.577,-.1103;-2.1138,-2.7028,-1.1338;-2.2988,2.4568,-.3655;-1.3064,2.4114,.1061;-2.834,3.3376,.0155;-2.1283,2.604,-1.444;2.8357,3.3358,.0177;1.3077,2.4105,.1104;1.6292,-2.6384,.567;2.114,-2.7045,-1.1321;3.1879,-3.406,.1121;-3.1894,-3.4041,.1093;-1.6308,-2.6373,.5659;-6.5866,.1637,1.027;-6.7528,-.4033,1.9559;-6.9059,1.2014,1.199;-7.2508,-.27,.262;6.5869,.1608,1.0286;6.8963,1.1953,1.2354;6.7631,-.4373,1.936;7.2524,-.2381,.2456;-.0006,-.4913,1.7009;-1.0613,-.5709,2.3152;1.0596,-.5721,2.3158;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361392224951</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000306429462 0.000086912806 0.027833773209 0.005089836609</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.0000141"
                              y3="-0.29152063"
                              z3="0.24594753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-0.67154527"
                              y3="0.245076"
                              z3="-1.91584132">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67383981"
                              y3="0.24368109"
                              z3="-1.91566734">
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                        </atom>
                        <atom elementType="H"
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                              x3="-1.36965048"
                              y3="0.42364186"
                              z3="-2.73013849">
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                        </atom>
                        <atom elementType="H"
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                              x3="1.37266719"
                              y3="0.42059877"
                              z3="-2.7297526">
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                        </atom>
                        <atom elementType="N"
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                              x3="1.11268657"
                              y3="-0.1539803"
                              z3="-0.65062422">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11182021"
                              y3="-0.15139968"
                              z3="-0.65080775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45694476"
                              y3="-0.06339112"
                              z3="-0.23270315">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17432838"
                              y3="-1.24276297"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07142976"
                              y3="1.19343471"
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.5028079"
                              y3="-1.14178012"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41117012"
                              y3="1.25010056"
                              z3="0.30965067">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14359702"
                              y3="0.0963989"
                              z3="0.59583332">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.06017053"
                              y3="-2.05831755"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88929922"
                              y3="2.22877795"
                              z3="0.4185189">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45739451"
                              y3="-0.06594464"
                              z3="-0.2310685">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17430998"
                              y3="-1.2452239"
                              z3="0.04943018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0715537"
                              y3="1.19091312"
                              z3="-0.09115743">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50251468"
                              y3="-1.14443672"
                              z3="0.46631517">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41081146"
                              y3="1.24745793"
                              z3="0.31379479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14319854"
                              y3="0.09353598"
                              z3="0.59972714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05955558"
                              y3="-2.06104573"
                              z3="0.68567879">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88872806"
                              y3="2.2260789"
                              z3="0.42375103">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50336564"
                              y3="-2.58005809"
                              z3="-0.10883777">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29491664"
                              y3="2.4534265"
                              z3="-0.36123665">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1177441"
                              y3="2.59708317"
                              z3="-1.43917444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50344314"
                              y3="-2.57772347"
                              z3="-0.11061781">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.12206117"
                              y3="-2.70575289"
                              z3="-1.13570328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29524523"
                              y3="2.45596363"
                              z3="-0.36551618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30249611"
                              y3="2.40922164"
                              z3="0.10507096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82881128"
                              y3="3.33776167"
                              z3="0.01555886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12539325"
                              y3="2.60249114"
                              z3="-1.44419518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83157352"
                              y3="3.33556966"
                              z3="0.01439615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3051992"
                              y3="2.40893305"
                              z3="0.11621929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62998353"
                              y3="-2.63961933"
                              z3="0.5617158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12486267"
                              y3="-2.70876359"
                              z3="-1.13449065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.192016"
                              y3="-3.40602955"
                              z3="0.11726828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19322097"
                              y3="-3.40357837"
                              z3="0.11306982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63151216"
                              y3="-2.63804069"
                              z3="0.56214606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58679827"
                              y3="0.16888407"
                              z3="1.02605733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.75957339"
                              y3="-0.41839555"
                              z3="1.9414224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.89830623"
                              y3="1.20541083"
                              z3="1.22085495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25301677"
                              y3="-0.24217898"
                              z3="0.24913254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58698185"
                              y3="0.16623156"
                              z3="1.02768252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.8919965"
                              y3="1.19769925"
                              z3="1.24685943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.7684017"
                              y3="-0.44145139"
                              z3="1.92516713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25222605"
                              y3="-0.21814803"
                              z3="0.24005184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0004429"
                              y3="-0.49481585"
                              z3="1.70140101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06113751"
                              y3="-0.57351248"
                              z3="2.3158525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05981003"
                              y3="-0.57641694"
                              z3="2.31604385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2915,.2459;-.6715,.2451,-1.9158;.6738,.2437,-1.9157;-1.3697,.4236,-2.7301;1.3727,.4206,-2.7298;1.1127,-.154,-.6506;-1.1118,-.1514,-.6508;-2.4569,-.0634,-.2327;-3.1743,-1.2428,.0473;-3.0714,1.1934,-.0942;-4.5028,-1.1418,.463;-4.4112,1.2501,.3097;-5.1436,.0964,.5958;-5.0602,-2.0583,.6819;-4.8893,2.2288,.4185;2.4574,-.0659,-.2311;3.1743,-1.2452,.0494;3.0716,1.1909,-.0912;4.5025,-1.1444,.4663;4.4108,1.2475,.3138;5.1432,.0935,.5997;5.0596,-2.061,.6857;4.8887,2.2261,.4238;2.5034,-2.5801,-.1088;2.2949,2.4534,-.3612;2.1177,2.5971,-1.4392;-2.5034,-2.5777,-.1106;-2.1221,-2.7058,-1.1357;-2.2952,2.456,-.3655;-1.3025,2.4092,.1051;-2.8288,3.3378,.0156;-2.1254,2.6025,-1.4442;2.8316,3.3356,.0144;1.3052,2.4089,.1162;1.63,-2.6396,.5617;2.1249,-2.7088,-1.1345;3.192,-3.406,.1173;-3.1932,-3.4036,.1131;-1.6315,-2.638,.5621;-6.5868,.1689,1.0261;-6.7596,-.4184,1.9414;-6.8983,1.2054,1.2209;-7.253,-.2422,.2491;6.587,.1662,1.0277;6.892,1.1977,1.2469;6.7684,-.4415,1.9252;7.2522,-.2181,.2401;-.0004,-.4948,1.7014;-1.0611,-.5735,2.3159;1.0598,-.5764,2.316;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361386218880</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.001918101810 0.000357528832 0.007612052161 0.001695389424</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              x3="-0.00008789"
                              y3="-0.29151691"
                              z3="0.24536443">
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                        <atom elementType="C"
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                              x3="-0.6717323"
                              y3="0.24626977"
                              z3="-1.91605051">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67362199"
                              y3="0.24543013"
                              z3="-1.91567053">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36979032"
                              y3="0.42594156"
                              z3="-2.73003471">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37240511"
                              y3="0.42418274"
                              z3="-2.72924926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11261086"
                              y3="-0.15345964"
                              z3="-0.65102489">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11200554"
                              y3="-0.15200846"
                              z3="-0.65162523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45694123"
                              y3="-0.06384054"
                              z3="-0.23313291">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1740659"
                              y3="-1.24318113"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07153241"
                              y3="1.19288085"
                              z3="-0.09478775">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50247865"
                              y3="-1.14231764"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41119619"
                              y3="1.24942685"
                              z3="0.30915209">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14343687"
                              y3="0.09575117"
                              z3="0.5956481">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05966278"
                              y3="-2.05886473"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.88941398"
                              y3="2.22802482"
                              z3="0.41784406">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45725024"
                              y3="-0.06578062"
                              z3="-0.23138335">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17368663"
                              y3="-1.24528493"
                              z3="0.04947276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07193454"
                              y3="1.19082488"
                              z3="-0.0916419">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50182439"
                              y3="-1.14493788"
                              z3="0.46654192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41111366"
                              y3="1.24688172"
                              z3="0.31355261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14298878"
                              y3="0.09279856"
                              z3="0.59986809">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05839332"
                              y3="-2.06171341"
                              z3="0.68626474">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.88933783"
                              y3="2.22532141"
                              z3="0.42357844">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.502187"
                              y3="-2.57983867"
                              z3="-0.10826524">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29609181"
                              y3="2.45372286"
                              z3="-0.36193886">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12228573"
                              y3="2.59919823"
                              z3="-1.44011819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50288868"
                              y3="-2.57797251"
                              z3="-0.1097773">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11973982"
                              y3="-2.70551779"
                              z3="-1.13412561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29557928"
                              y3="2.45554901"
                              z3="-0.36585713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30310535"
                              y3="2.40910131"
                              z3="0.10542201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.82959767"
                              y3="3.337146"
                              z3="0.01508043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12522376"
                              y3="2.60223285"
                              z3="-1.44445206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83182696"
                              y3="3.33531586"
                              z3="0.01641677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30509072"
                              y3="2.4085504"
                              z3="0.112606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.63025612"
                              y3="-2.63956763"
                              z3="0.56425116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.12105002"
                              y3="-2.70770913"
                              z3="-1.13318632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.19122506"
                              y3="-3.40605161"
                              z3="0.11575338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19280437"
                              y3="-3.40396461"
                              z3="0.11257264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63214516"
                              y3="-2.63835128"
                              z3="0.564355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58647283"
                              y3="0.16828143"
                              z3="1.02626417">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.75827016"
                              y3="-0.41335541"
                              z3="1.94506185">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.89947316"
                              y3="1.20504441"
                              z3="1.21488966">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25191939"
                              y3="-0.24797082"
                              z3="0.25248602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58678964"
                              y3="0.16530481"
                              z3="1.02781906">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.88911412"
                              y3="1.19762716"
                              z3="1.25395815">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.76967319"
                              y3="-0.44906345"
                              z3="1.92256912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25325371"
                              y3="-0.21268545"
                              z3="0.23567168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0006239"
                              y3="-0.49394838"
                              z3="1.70092921">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06132643"
                              y3="-0.57313245"
                              z3="2.31531542">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05963212"
                              y3="-0.57469037"
                              z3="2.315834">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2915,.2454;-.6717,.2463,-1.9161;.6736,.2454,-1.9157;-1.3698,.4259,-2.73;1.3724,.4242,-2.7292;1.1126,-.1535,-.651;-1.112,-.152,-.6516;-2.4569,-.0638,-.2331;-3.1741,-1.2432,.0474;-3.0715,1.1929,-.0948;-4.5025,-1.1423,.4631;-4.4112,1.2494,.3092;-5.1434,.0958,.5956;-5.0597,-2.0589,.6823;-4.8894,2.228,.4178;2.4573,-.0658,-.2314;3.1737,-1.2453,.0495;3.0719,1.1908,-.0916;4.5018,-1.1449,.4665;4.4111,1.2469,.3136;5.143,.0928,.5999;5.0584,-2.0617,.6863;4.8893,2.2253,.4236;2.5022,-2.5798,-.1083;2.2961,2.4537,-.3619;2.1223,2.5992,-1.4401;-2.5029,-2.578,-.1098;-2.1197,-2.7055,-1.1341;-2.2956,2.4555,-.3659;-1.3031,2.4091,.1054;-2.8296,3.3371,.0151;-2.1252,2.6022,-1.4445;2.8318,3.3353,.0164;1.3051,2.4086,.1126;1.6303,-2.6396,.5643;2.1211,-2.7077,-1.1332;3.1912,-3.4061,.1158;-3.1928,-3.404,.1126;-1.6321,-2.6384,.5644;-6.5865,.1683,1.0263;-6.7583,-.4134,1.9451;-6.8995,1.205,1.2149;-7.2519,-.248,.2525;6.5868,.1653,1.0278;6.8891,1.1976,1.254;6.7697,-.4491,1.9226;7.2533,-.2127,.2357;-.0006,-.4939,1.7009;-1.0613,-.5731,2.3153;1.0596,-.5747,2.3158;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361392850070</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000335644683 0.000067450549 0.011581212140 0.002446036739</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="-0.00014042"
                              y3="-0.29034404"
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                              x3="-0.67166455"
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                              z3="-1.91589215">
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                        <atom elementType="C"
                              id="a3"
                              x3="0.67368791"
                              y3="0.24707706"
                              z3="-1.9153771">
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                        </atom>
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                              x3="-1.36965404"
                              y3="0.42768197"
                              z3="-2.72985956">
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                              x3="1.37250849"
                              y3="0.42627667"
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                              x3="1.11260501"
                              y3="-0.15228502"
                              z3="-0.65085381">
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                        <atom elementType="N"
                              id="a7"
                              x3="-1.1119997"
                              y3="-0.15113941"
                              z3="-0.6516858">
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                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45697646"
                              y3="-0.06355279"
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                        <atom elementType="C"
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                              x3="-3.17354115"
                              y3="-1.24320503"
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                              x3="-3.07221815"
                              y3="1.19286255"
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                              x3="-4.50205418"
                              y3="-1.14293508"
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                              id="a12"
                              x3="-4.4119796"
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                              x3="-5.14365465"
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                        </atom>
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                              id="a14"
                              x3="-5.05883447"
                              y3="-2.05971813"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89072833"
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                              z3="0.41667334">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45726522"
                              y3="-0.06543379"
                              z3="-0.23126809">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17286713"
                              y3="-1.24531698"
                              z3="0.04999537">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07280384"
                              y3="1.19082189"
                              z3="-0.09183132">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50105796"
                              y3="-1.14572662"
                              z3="0.46715199">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41193838"
                              y3="1.24609001"
                              z3="0.31345313">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14305028"
                              y3="0.09157564"
                              z3="0.60011376">
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                        </atom>
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                              id="a22"
                              x3="5.05693143"
                              y3="-2.06281392"
                              z3="0.68728604">
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                        </atom>
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                              id="a23"
                              x3="4.89076861"
                              y3="2.22423641"
                              z3="0.42339503">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.50043698"
                              y3="-2.57944894"
                              z3="-0.10705241">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29773842"
                              y3="2.45413782"
                              z3="-0.36236331">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12427471"
                              y3="2.59961429"
                              z3="-1.44060472">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.50164233"
                              y3="-2.57765403"
                              z3="-0.10938028">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11725629"
                              y3="-2.70475372"
                              z3="-1.13327169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29682094"
                              y3="2.45586317"
                              z3="-0.36639866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3046505"
                              y3="2.41016565"
                              z3="0.10564592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83162076"
                              y3="3.33730134"
                              z3="0.01382576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12573463"
                              y3="2.60219652"
                              z3="-1.44493574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83390897"
                              y3="3.33547346"
                              z3="0.01603505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30658466"
                              y3="2.40954124"
                              z3="0.11195112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62998153"
                              y3="-2.63915142"
                              z3="0.56739928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11673875"
                              y3="-2.70641408"
                              z3="-1.13112945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18957402"
                              y3="-3.40612479"
                              z3="0.11489359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.19138898"
                              y3="-3.40399763"
                              z3="0.11204537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63162731"
                              y3="-2.63777626"
                              z3="0.56567279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5865417"
                              y3="0.16668877"
                              z3="1.02617752">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.75590547"
                              y3="-0.40709335"
                              z3="1.94981987">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.90255338"
                              y3="1.2035661"
                              z3="1.20620475">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2511036"
                              y3="-0.2580604"
                              z3="0.25715775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58713888"
                              y3="0.16347637"
                              z3="1.02717725">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.886565"
                              y3="1.19403274"
                              z3="1.26472676">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.77329013"
                              y3="-0.46064466"
                              z3="1.91444122">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25363404"
                              y3="-0.20298765"
                              z3="0.22970023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00079489"
                              y3="-0.49225443"
                              z3="1.70107785">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06155663"
                              y3="-0.57155182"
                              z3="2.31534426">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05942236"
                              y3="-0.57275164"
                              z3="2.31610554">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2903,.2454;-.6717,.2477,-1.9159;.6737,.2471,-1.9154;-1.3697,.4277,-2.7299;1.3725,.4263,-2.7288;1.1126,-.1523,-.6509;-1.112,-.1511,-.6517;-2.457,-.0636,-.2333;-3.1735,-1.2432,.0473;-3.0722,1.1929,-.0953;-4.5021,-1.1429,.4628;-4.412,1.2488,.3083;-5.1437,.0948,.595;-5.0588,-2.0597,.682;-4.8907,2.2272,.4167;2.4573,-.0654,-.2313;3.1729,-1.2453,.05;3.0728,1.1908,-.0918;4.5011,-1.1457,.4672;4.4119,1.2461,.3135;5.1431,.0916,.6001;5.0569,-2.0628,.6873;4.8908,2.2242,.4234;2.5004,-2.5794,-.1071;2.2977,2.4541,-.3624;2.1243,2.5996,-1.4406;-2.5016,-2.5777,-.1094;-2.1173,-2.7048,-1.1333;-2.2968,2.4559,-.3664;-1.3047,2.4102,.1056;-2.8316,3.3373,.0138;-2.1257,2.6022,-1.4449;2.8339,3.3355,.016;1.3066,2.4095,.112;1.63,-2.6392,.5674;2.1167,-2.7064,-1.1311;3.1896,-3.4061,.1149;-3.1914,-3.404,.112;-1.6316,-2.6378,.5657;-6.5865,.1667,1.0262;-6.7559,-.4071,1.9498;-6.9026,1.2036,1.2062;-7.2511,-.2581,.2572;6.5871,.1635,1.0272;6.8866,1.194,1.2647;6.7733,-.4606,1.9144;7.2536,-.203,.2297;-.0008,-.4923,1.7011;-1.0616,-.5716,2.3153;1.0594,-.5728,2.3161;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361393051230</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000335522865 0.000056256473 0.014669903480 0.003534811630</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00016248"
                              y3="-0.28895331"
                              z3="0.24617331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67170602"
                              y3="0.24890094"
                              z3="-1.91517412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67363643"
                              y3="0.24814558"
                              z3="-1.91467053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36968626"
                              y3="0.42905745"
                              z3="-2.72907842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37244216"
                              y3="0.42756166"
                              z3="-2.72803388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11256915"
                              y3="-0.15150901"
                              z3="-0.65023369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11204018"
                              y3="-0.15022926"
                              z3="-0.65104867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45707275"
                              y3="-0.06329539"
                              z3="-0.23287984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17281949"
                              y3="-1.24323195"
                              z3="0.04857102">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07323893"
                              y3="1.19279328"
                              z3="-0.09580174">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50149846"
                              y3="-1.14361036"
                              z3="0.46370763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41308925"
                              y3="1.2480476"
                              z3="0.30753822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14405922"
                              y3="0.09374096"
                              z3="0.59471944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0575914"
                              y3="-2.06063594"
                              z3="0.68358038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89250197"
                              y3="2.22614184"
                              z3="0.41528555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45730862"
                              y3="-0.0653071"
                              z3="-0.23088665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17213071"
                              y3="-1.24546703"
                              z3="0.05111175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07375854"
                              y3="1.19064015"
                              z3="-0.09233323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50050632"
                              y3="-1.14650389"
                              z3="0.46790009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4129848"
                              y3="1.24524077"
                              z3="0.31260607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14343359"
                              y3="0.0903987"
                              z3="0.59973335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05571329"
                              y3="-2.06383035"
                              z3="0.68867377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89245498"
                              y3="2.2231335"
                              z3="0.42199949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49874374"
                              y3="-2.57925154"
                              z3="-0.10459811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.29957311"
                              y3="2.45436329"
                              z3="-0.36345631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12967586"
                              y3="2.60143617"
                              z3="-1.44204129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49989961"
                              y3="-2.5772982"
                              z3="-0.10669189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11347539"
                              y3="-2.70425314"
                              z3="-1.12978914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29862362"
                              y3="2.45618804"
                              z3="-0.36724544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30612953"
                              y3="2.41095949"
                              z3="0.10420553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83365711"
                              y3="3.3373115"
                              z3="0.013413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12832601"
                              y3="2.60275083"
                              z3="-1.44589707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8346889"
                              y3="3.33512946"
                              z3="0.01777614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30695015"
                              y3="2.40922375"
                              z3="0.10765254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62887066"
                              y3="-2.6380407"
                              z3="0.57070502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.11392566"
                              y3="-2.70648863"
                              z3="-1.12824226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18758371"
                              y3="-3.40622874"
                              z3="0.11713878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18951929"
                              y3="-3.40401269"
                              z3="0.11361399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63108212"
                              y3="-2.63678632"
                              z3="0.5699298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58755284"
                              y3="0.1650141"
                              z3="1.02393341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.76136991"
                              y3="-0.42127592"
                              z3="1.93919661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.89998247"
                              y3="1.20080088"
                              z3="1.21754418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25202386"
                              y3="-0.24620135"
                              z3="0.24707506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58811523"
                              y3="0.16185388"
                              z3="1.02485424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.88361357"
                              y3="1.19053596"
                              z3="1.27723954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.7790618"
                              y3="-0.47531456"
                              z3="1.90240805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25447455"
                              y3="-0.18946951"
                              z3="0.21966081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00081393"
                              y3="-0.48965041"
                              z3="1.70195404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06158971"
                              y3="-0.56856672"
                              z3="2.3162498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05942588"
                              y3="-0.5698744"
                              z3="2.31700346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.289,.2462;-.6717,.2489,-1.9152;.6736,.2481,-1.9147;-1.3697,.4291,-2.7291;1.3724,.4276,-2.728;1.1126,-.1515,-.6502;-1.112,-.1502,-.651;-2.4571,-.0633,-.2329;-3.1728,-1.2432,.0486;-3.0732,1.1928,-.0958;-4.5015,-1.1436,.4637;-4.4131,1.248,.3075;-5.1441,.0937,.5947;-5.0576,-2.0606,.6836;-4.8925,2.2261,.4153;2.4573,-.0653,-.2309;3.1721,-1.2455,.0511;3.0738,1.1906,-.0923;4.5005,-1.1465,.4679;4.413,1.2452,.3126;5.1434,.0904,.5997;5.0557,-2.0638,.6887;4.8925,2.2231,.422;2.4987,-2.5793,-.1046;2.2996,2.4544,-.3635;2.1297,2.6014,-1.442;-2.4999,-2.5773,-.1067;-2.1135,-2.7043,-1.1298;-2.2986,2.4562,-.3672;-1.3061,2.411,.1042;-2.8337,3.3373,.0134;-2.1283,2.6028,-1.4459;2.8347,3.3351,.0178;1.307,2.4092,.1077;1.6289,-2.638,.5707;2.1139,-2.7065,-1.1282;3.1876,-3.4062,.1171;-3.1895,-3.404,.1136;-1.6311,-2.6368,.5699;-6.5876,.165,1.0239;-6.7614,-.4213,1.9392;-6.9,1.2008,1.2175;-7.252,-.2462,.2471;6.5881,.1619,1.0249;6.8836,1.1905,1.2772;6.7791,-.4753,1.9024;7.2545,-.1895,.2197;-.0008,-.4897,1.702;-1.0616,-.5686,2.3162;1.0594,-.5699,2.317;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361393005191</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000737475253 0.000122817587 0.007897214845 0.001178123436</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00015484"
                              y3="-0.28858927"
                              z3="0.24620715">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67176618"
                              y3="0.24958064"
                              z3="-1.91503398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67357399"
                              y3="0.24887872"
                              z3="-1.91454794">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36976547"
                              y3="0.42992845"
                              z3="-2.72886899">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37235274"
                              y3="0.42855408"
                              z3="-2.7278634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="N"
                              id="a6"
                              x3="1.11254997"
                              y3="-0.1510283"
                              z3="-0.65020198">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11205865"
                              y3="-0.14985597"
                              z3="-0.65099663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45709558"
                              y3="-0.06318397"
                              z3="-0.23281857">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17263166"
                              y3="-1.24327017"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07349656"
                              y3="1.19277698"
                              z3="-0.09567163">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50134969"
                              y3="-1.14392635"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41337822"
                              y3="1.24775084"
                              z3="0.30758921">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14415161"
                              y3="0.09329216"
                              z3="0.59463998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05728472"
                              y3="-2.06106982"
                              z3="0.68335996">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89297726"
                              y3="2.22574529"
                              z3="0.41537659">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45732062"
                              y3="-0.06509009"
                              z3="-0.23093563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17196964"
                              y3="-1.24541196"
                              z3="0.05092059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07403817"
                              y3="1.19071829"
                              z3="-0.09245823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50041067"
                              y3="-1.14671608"
                              z3="0.46750444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41335078"
                              y3="1.24504522"
                              z3="0.3122795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14359247"
                              y3="0.09007386"
                              z3="0.59932005">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05550273"
                              y3="-2.06415533"
                              z3="0.68809477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89304657"
                              y3="2.22283914"
                              z3="0.42154914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.498307"
                              y3="-2.57905165"
                              z3="-0.10477483">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30010173"
                              y3="2.45461273"
                              z3="-0.36348099">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13027763"
                              y3="2.60184408"
                              z3="-1.44206473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49943419"
                              y3="-2.57718591"
                              z3="-0.10671767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11245223"
                              y3="-2.70381204"
                              z3="-1.12963818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29909205"
                              y3="2.45634293"
                              z3="-0.36690771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30667425"
                              y3="2.41128262"
                              z3="0.10473256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.834373"
                              y3="3.33732457"
                              z3="0.01373661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12863466"
                              y3="2.60303399"
                              z3="-1.44551887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83539051"
                              y3="3.3352484"
                              z3="0.01785015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30745363"
                              y3="2.40960402"
                              z3="0.10759941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62876726"
                              y3="-2.63784461"
                              z3="0.57097261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1128855"
                              y3="-2.70596858"
                              z3="-1.12825096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18713855"
                              y3="-3.40618756"
                              z3="0.11640861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1890152"
                              y3="-3.40406877"
                              z3="0.11305769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63094245"
                              y3="-2.63667614"
                              z3="0.57031644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58767003"
                              y3="0.16427489"
                              z3="1.02380799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.76126581"
                              y3="-0.42136327"
                              z3="1.93950292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.90051935"
                              y3="1.20005102"
                              z3="1.21663526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25194083"
                              y3="-0.24775319"
                              z3="0.24728913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58813278"
                              y3="0.16118911"
                              z3="1.02497958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.88588584"
                              y3="1.19047008"
                              z3="1.27027189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.7768821"
                              y3="-0.46969956"
                              z3="1.90694333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2541522"
                              y3="-0.19736673"
                              z3="0.22342494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00077504"
                              y3="-0.48928799"
                              z3="1.70198744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06153645"
                              y3="-0.56831568"
                              z3="2.31629506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05948246"
                              y3="-0.56949979"
                              z3="2.31702181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2886,.2462;-.6718,.2496,-1.915;.6736,.2489,-1.9145;-1.3698,.4299,-2.7289;1.3724,.4286,-2.7279;1.1125,-.151,-.6502;-1.1121,-.1499,-.651;-2.4571,-.0632,-.2328;-3.1726,-1.2433,.0485;-3.0735,1.1928,-.0957;-4.5013,-1.1439,.4636;-4.4134,1.2478,.3076;-5.1442,.0933,.5946;-5.0573,-2.0611,.6834;-4.893,2.2257,.4154;2.4573,-.0651,-.2309;3.172,-1.2454,.0509;3.074,1.1907,-.0925;4.5004,-1.1467,.4675;4.4134,1.245,.3123;5.1436,.0901,.5993;5.0555,-2.0642,.6881;4.893,2.2228,.4215;2.4983,-2.5791,-.1048;2.3001,2.4546,-.3635;2.1303,2.6018,-1.4421;-2.4994,-2.5772,-.1067;-2.1125,-2.7038,-1.1296;-2.2991,2.4563,-.3669;-1.3067,2.4113,.1047;-2.8344,3.3373,.0137;-2.1286,2.603,-1.4455;2.8354,3.3352,.0179;1.3075,2.4096,.1076;1.6288,-2.6378,.571;2.1129,-2.706,-1.1283;3.1871,-3.4062,.1164;-3.189,-3.4041,.1131;-1.6309,-2.6367,.5703;-6.5877,.1643,1.0238;-6.7613,-.4214,1.9395;-6.9005,1.2001,1.2166;-7.2519,-.2478,.2473;6.5881,.1612,1.025;6.8859,1.1905,1.2703;6.7769,-.4697,1.9069;7.2542,-.1974,.2234;-.0008,-.4893,1.702;-1.0615,-.5683,2.3163;1.0595,-.5695,2.317;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361393610763</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000153717004 0.000029018783 0.007492189766 0.001697952269</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00017398"
                              y3="-0.28797571"
                              z3="0.24612832">
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                        </atom>
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                              id="a2"
                              x3="-0.67182139"
                              y3="0.24990301"
                              z3="-1.91515817">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67352015"
                              y3="0.24947566"
                              z3="-1.91460072">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3698082"
                              y3="0.43023239"
                              z3="-2.72899062">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37227895"
                              y3="0.42940509"
                              z3="-2.72785424">
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                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125249"
                              y3="-0.1504284"
                              z3="-0.65025618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11208405"
                              y3="-0.1497526"
                              z3="-0.6511865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45711333"
                              y3="-0.06330278"
                              z3="-0.23297147">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17229336"
                              y3="-1.24346706"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07380194"
                              y3="1.19255692"
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50098753"
                              y3="-1.14434166"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41360288"
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14407451"
                              y3="0.09272716"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05661456"
                              y3="-2.06156366"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89339118"
                              y3="2.22520906"
                              z3="0.41514337">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45731718"
                              y3="-0.06489511"
                              z3="-0.23105848">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17150133"
                              y3="-1.2453738"
                              z3="0.05123043">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07452288"
                              y3="1.19075307"
                              z3="-0.09298004">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49996604"
                              y3="-1.14701756"
                              z3="0.46791861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41378522"
                              y3="1.24471848"
                              z3="0.3118627">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14358825"
                              y3="0.08955588"
                              z3="0.59938108">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05466062"
                              y3="-2.06459094"
                              z3="0.68892669">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89381614"
                              y3="2.22237447"
                              z3="0.4209327">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49732033"
                              y3="-2.57880768"
                              z3="-0.10382867">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3009846"
                              y3="2.45482194"
                              z3="-0.36430722">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13020342"
                              y3="2.60127777"
                              z3="-1.4429073">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49872549"
                              y3="-2.57724032"
                              z3="-0.10588705">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11072416"
                              y3="-2.70371544"
                              z3="-1.12844497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29962595"
                              y3="2.45623724"
                              z3="-0.36737592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30776259"
                              y3="2.41193859"
                              z3="0.10556242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83574216"
                              y3="3.33728843"
                              z3="0.01197071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12785751"
                              y3="2.602155"
                              z3="-1.44589981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83710228"
                              y3="3.33553658"
                              z3="0.01584985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30871019"
                              y3="2.41060798"
                              z3="0.10775775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62895301"
                              y3="-2.63765126"
                              z3="0.57347702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10986442"
                              y3="-2.70516555"
                              z3="-1.12665059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18639072"
                              y3="-3.40618217"
                              z3="0.11577527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1883339"
                              y3="-3.4042768"
                              z3="0.11324345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63083553"
                              y3="-2.63656084"
                              z3="0.57194188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58774595"
                              y3="0.16363844"
                              z3="1.0235038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.76353811"
                              y3="-0.42885546"
                              z3="1.93448189">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.89833922"
                              y3="1.19877381"
                              z3="1.22406571">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25233613"
                              y3="-0.24054398"
                              z3="0.24297946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58820233"
                              y3="0.16052604"
                              z3="1.02481466">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.88422469"
                              y3="1.18867312"
                              z3="1.27649291">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.77849736"
                              y3="-0.47551586"
                              z3="1.9024737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25448726"
                              y3="-0.19139549"
                              z3="0.22071974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00081625"
                              y3="-0.48803406"
                              z3="1.70199362">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06159262"
                              y3="-0.56716845"
                              z3="2.31626527">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05944975"
                              y3="-0.56778434"
                              z3="2.31710889">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.288,.2461;-.6718,.2499,-1.9152;.6735,.2495,-1.9146;-1.3698,.4302,-2.729;1.3723,.4294,-2.7279;1.1125,-.1504,-.6503;-1.1121,-.1498,-.6512;-2.4571,-.0633,-.233;-3.1723,-1.2435,.0488;-3.0738,1.1926,-.096;-4.501,-1.1443,.4641;-4.4136,1.2473,.3074;-5.1441,.0927,.5949;-5.0566,-2.0616,.6843;-4.8934,2.2252,.4151;2.4573,-.0649,-.2311;3.1715,-1.2454,.0512;3.0745,1.1908,-.093;4.5,-1.147,.4679;4.4138,1.2447,.3119;5.1436,.0896,.5994;5.0547,-2.0646,.6889;4.8938,2.2224,.4209;2.4973,-2.5788,-.1038;2.301,2.4548,-.3643;2.1302,2.6013,-1.4429;-2.4987,-2.5772,-.1059;-2.1107,-2.7037,-1.1284;-2.2996,2.4562,-.3674;-1.3078,2.4119,.1056;-2.8357,3.3373,.012;-2.1279,2.6022,-1.4459;2.8371,3.3355,.0158;1.3087,2.4106,.1078;1.629,-2.6377,.5735;2.1099,-2.7052,-1.1267;3.1864,-3.4062,.1158;-3.1883,-3.4043,.1132;-1.6308,-2.6366,.5719;-6.5877,.1636,1.0235;-6.7635,-.4289,1.9345;-6.8983,1.1988,1.2241;-7.2523,-.2405,.243;6.5882,.1605,1.0248;6.8842,1.1887,1.2765;6.7785,-.4755,1.9025;7.2545,-.1914,.2207;-.0008,-.488,1.702;-1.0616,-.5672,2.3163;1.0594,-.5678,2.3171;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361393904413</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000162116160 0.000026080080 0.011677524751 0.002451752766</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.0001988"
                              y3="-0.28655964"
                              z3="0.24656522">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67182015"
                              y3="0.25071825"
                              z3="-1.91485571">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67352479"
                              y3="0.25048288"
                              z3="-1.91422161">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36978054"
                              y3="0.43090411"
                              z3="-2.72873311">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37229064"
                              y3="0.43045072"
                              z3="-2.72744924">
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                        <atom elementType="N"
                              id="a6"
                              x3="1.1125006"
                              y3="-0.14928395"
                              z3="-0.64982419">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11207535"
                              y3="-0.14894733"
                              z3="-0.65088975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45717887"
                              y3="-0.06312214"
                              z3="-0.232867">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17168691"
                              y3="-1.24356156"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07459902"
                              y3="1.19245708"
                              z3="-0.09649413">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.5004988"
                              y3="-1.1450189"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41444941"
                              y3="1.24660356"
                              z3="0.30677089">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14432109"
                              y3="0.09170941"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05558238"
                              y3="-2.06246735"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89478237"
                              y3="2.22427725"
                              z3="0.41414096">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45736839"
                              y3="-0.0645304"
                              z3="-0.23083139">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1707407"
                              y3="-1.24533844"
                              z3="0.0519835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07546553"
                              y3="1.1907966"
                              z3="-0.09339372">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49933709"
                              y3="-1.14767359"
                              z3="0.46853744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41475241"
                              y3="1.24404138"
                              z3="0.31130438">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14383041"
                              y3="0.08848155"
                              z3="0.5992675">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05336221"
                              y3="-2.0655242"
                              z3="0.69004737">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89542985"
                              y3="2.22142343"
                              z3="0.42000288">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49558709"
                              y3="-2.57837678"
                              z3="-0.10205169">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30261446"
                              y3="2.45522266"
                              z3="-0.36501359">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13098307"
                              y3="2.6009692"
                              z3="-1.44359828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49727959"
                              y3="-2.57699556"
                              z3="-0.10443644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10780523"
                              y3="-2.70325061"
                              z3="-1.12645048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30097628"
                              y3="2.45644262"
                              z3="-0.36798383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30957295"
                              y3="2.4131178"
                              z3="0.1060639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83806502"
                              y3="3.33742497"
                              z3="0.010168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12811929"
                              y3="2.60166163"
                              z3="-1.4464371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83970515"
                              y3="3.33585951"
                              z3="0.01402678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31068606"
                              y3="2.41203707"
                              z3="0.10794956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62860876"
                              y3="-2.63694159"
                              z3="0.57710123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10571386"
                              y3="-2.70414665"
                              z3="-1.12404981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18469909"
                              y3="-3.40618364"
                              z3="0.11582317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18673455"
                              y3="-3.40438236"
                              z3="0.11382214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63023697"
                              y3="-2.63583921"
                              z3="0.57451853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58829857"
                              y3="0.16210745"
                              z3="1.0222481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.76631463"
                              y3="-0.43673048"
                              z3="1.92866114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8971988"
                              y3="1.19637768"
                              z3="1.22988403">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25273502"
                              y3="-0.23495745"
                              z3="0.23791982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58883796"
                              y3="0.15891095"
                              z3="1.02346296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.88190757"
                              y3="1.18508823"
                              z3="1.2869036">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.78269081"
                              y3="-0.48719339"
                              z3="1.89313224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25501666"
                              y3="-0.18093783"
                              z3="0.21385261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00088886"
                              y3="-0.48569738"
                              z3="1.70255117">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06170314"
                              y3="-0.56479224"
                              z3="2.31676471">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05937899"
                              y3="-0.56502997"
                              z3="2.31773677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2866,.2466;-.6718,.2507,-1.9149;.6735,.2505,-1.9142;-1.3698,.4309,-2.7287;1.3723,.4305,-2.7274;1.1125,-.1493,-.6498;-1.1121,-.1489,-.6509;-2.4572,-.0631,-.2329;-3.1717,-1.2436,.0494;-3.0746,1.1925,-.0965;-4.5005,-1.145,.4644;-4.4144,1.2466,.3068;-5.1443,.0917,.5946;-5.0556,-2.0625,.685;-4.8948,2.2243,.4141;2.4574,-.0645,-.2308;3.1707,-1.2453,.052;3.0755,1.1908,-.0934;4.4993,-1.1477,.4685;4.4148,1.244,.3113;5.1438,.0885,.5993;5.0534,-2.0655,.69;4.8954,2.2214,.42;2.4956,-2.5784,-.1021;2.3026,2.4552,-.365;2.131,2.601,-1.4436;-2.4973,-2.577,-.1044;-2.1078,-2.7033,-1.1265;-2.301,2.4564,-.368;-1.3096,2.4131,.1061;-2.8381,3.3374,.0102;-2.1281,2.6017,-1.4464;2.8397,3.3359,.014;1.3107,2.412,.1079;1.6286,-2.6369,.5771;2.1057,-2.7041,-1.124;3.1847,-3.4062,.1158;-3.1867,-3.4044,.1138;-1.6302,-2.6358,.5745;-6.5883,.1621,1.0222;-6.7663,-.4367,1.9287;-6.8972,1.1964,1.2299;-7.2527,-.235,.2379;6.5888,.1589,1.0235;6.8819,1.1851,1.2869;6.7827,-.4872,1.8931;7.255,-.1809,.2139;-.0009,-.4857,1.7026;-1.0617,-.5648,2.3168;1.0594,-.565,2.3177;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361394113336</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000210899204 0.000042886536 0.010426834885 0.002245603867</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00020162"
                              y3="-0.28534683"
                              z3="0.2469286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67181206"
                              y3="0.25122233"
                              z3="-1.91465697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6735394"
                              y3="0.25113005"
                              z3="-1.91397941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36976016"
                              y3="0.43115294"
                              z3="-2.72860159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37230758"
                              y3="0.43095467"
                              z3="-2.72723829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248811"
                              y3="-0.14835367"
                              z3="-0.6494881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11204756"
                              y3="-0.14826165"
                              z3="-0.65062872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45722243"
                              y3="-0.06296229"
                              z3="-0.23278222">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17117168"
                              y3="-1.2436207"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07524557"
                              y3="1.19239756"
                              z3="-0.09690775">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50007696"
                              y3="-1.14554145"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41512501"
                              y3="1.24606534"
                              z3="0.30623982">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14449725"
                              y3="0.09091135"
                              z3="0.59437816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05470609"
                              y3="-2.06316969"
                              z3="0.68580586">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89590524"
                              y3="2.22355495"
                              z3="0.41330383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45742574"
                              y3="-0.06424324"
                              z3="-0.23067771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17012684"
                              y3="-1.24530817"
                              z3="0.05257629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07623827"
                              y3="1.19083467"
                              z3="-0.09375181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49882394"
                              y3="-1.14820055"
                              z3="0.46908373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4155206"
                              y3="1.24350286"
                              z3="0.31088167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14400511"
                              y3="0.08761018"
                              z3="0.59924738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05229443"
                              y3="-2.06627412"
                              z3="0.69104079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89671821"
                              y3="2.22066444"
                              z3="0.41930072">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49418518"
                              y3="-2.57802483"
                              z3="-0.10064929">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30388927"
                              y3="2.45552015"
                              z3="-0.36560937">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13075262"
                              y3="2.60021283"
                              z3="-1.44412153">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49608023"
                              y3="-2.5767863"
                              z3="-0.10319274">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10548685"
                              y3="-2.70292303"
                              z3="-1.12479477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30206666"
                              y3="2.4566114"
                              z3="-0.36861759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31103811"
                              y3="2.41411566"
                              z3="0.10632834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83994503"
                              y3="3.33757626"
                              z3="0.00846482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12830787"
                              y3="2.60115341"
                              z3="-1.44702248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84211861"
                              y3="3.33620285"
                              z3="0.01176997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31257116"
                              y3="2.41346391"
                              z3="0.10882704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62828847"
                              y3="-2.63634727"
                              z3="0.57992938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1024445"
                              y3="-2.70333023"
                              z3="-1.12199411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18329488"
                              y3="-3.40619245"
                              z3="0.11588828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18539585"
                              y3="-3.40445326"
                              z3="0.11445275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62966906"
                              y3="-2.63519963"
                              z3="0.57661619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58873259"
                              y3="0.16091981"
                              z3="1.02125775">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.76881251"
                              y3="-0.4440501"
                              z3="1.92313655">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.89593346"
                              y3="1.19427671"
                              z3="1.23585793">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25313165"
                              y3="-0.22913605"
                              z3="0.23338077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58931988"
                              y3="0.15764579"
                              z3="1.02246245">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.87964764"
                              y3="1.1817622"
                              z3="1.29688232">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.78634569"
                              y3="-0.49762022"
                              z3="1.88450538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25546376"
                              y3="-0.17085018"
                              z3="0.20807909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00091465"
                              y3="-0.48371616"
                              z3="1.70301569">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06175607"
                              y3="-0.56274374"
                              z3="2.31719256">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05936192"
                              y3="-0.56272312"
                              z3="2.31823289">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2853,.2469;-.6718,.2512,-1.9147;.6735,.2511,-1.914;-1.3698,.4312,-2.7286;1.3723,.431,-2.7272;1.1125,-.1484,-.6495;-1.112,-.1483,-.6506;-2.4572,-.063,-.2328;-3.1712,-1.2436,.0499;-3.0752,1.1924,-.0969;-4.5001,-1.1455,.4648;-4.4151,1.2461,.3062;-5.1445,.0909,.5944;-5.0547,-2.0632,.6858;-4.8959,2.2236,.4133;2.4574,-.0642,-.2307;3.1701,-1.2453,.0526;3.0762,1.1908,-.0938;4.4988,-1.1482,.4691;4.4155,1.2435,.3109;5.144,.0876,.5992;5.0523,-2.0663,.691;4.8967,2.2207,.4193;2.4942,-2.578,-.1006;2.3039,2.4555,-.3656;2.1308,2.6002,-1.4441;-2.4961,-2.5768,-.1032;-2.1055,-2.7029,-1.1248;-2.3021,2.4566,-.3686;-1.311,2.4141,.1063;-2.8399,3.3376,.0085;-2.1283,2.6012,-1.447;2.8421,3.3362,.0118;1.3126,2.4135,.1088;1.6283,-2.6363,.5799;2.1024,-2.7033,-1.122;3.1833,-3.4062,.1159;-3.1854,-3.4045,.1145;-1.6297,-2.6352,.5766;-6.5887,.1609,1.0213;-6.7688,-.4441,1.9231;-6.8959,1.1943,1.2359;-7.2531,-.2291,.2334;6.5893,.1576,1.0225;6.8796,1.1818,1.2969;6.7863,-.4976,1.8845;7.2555,-.1709,.2081;-.0009,-.4837,1.703;-1.0618,-.5627,2.3172;1.0594,-.5627,2.3182;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361394299296</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000236524687 0.000046188181 0.008198728353 0.001861988512</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00019317"
                              y3="-0.28481405"
                              z3="0.2472865">
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                        </atom>
                        <atom elementType="C"
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                              x3="-0.67181879"
                              y3="0.2510964"
                              z3="-1.91445452">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67353499"
                              y3="0.25102338"
                              z3="-1.91378421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36977452"
                              y3="0.43078262"
                              z3="-2.72844824">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37229923"
                              y3="0.43061244"
                              z3="-2.72710151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1124802"
                              y3="-0.1481113"
                              z3="-0.64918478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11203273"
                              y3="-0.14805337"
                              z3="-0.6503135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45724856"
                              y3="-0.06293725"
                              z3="-0.23258311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17095531"
                              y3="-1.24364286"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07553632"
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                              z3="-0.0970813">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49992707"
                              y3="-1.14570939"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41543047"
                              y3="1.24587053"
                              z3="0.30596249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14462004"
                              y3="0.09062776"
                              z3="0.59432481">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05434507"
                              y3="-2.0633876"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89639415"
                              y3="2.2232964"
                              z3="0.41281086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45746317"
                              y3="-0.06420457"
                              z3="-0.23050465">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16990813"
                              y3="-1.24532183"
                              z3="0.0530215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07655835"
                              y3="1.19080514"
                              z3="-0.09392886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49868272"
                              y3="-1.14838481"
                              z3="0.46942551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41584995"
                              y3="1.24329547"
                              z3="0.31058894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14414238"
                              y3="0.08729189"
                              z3="0.59915776">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05193367"
                              y3="-2.06652105"
                              z3="0.69165604">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89724863"
                              y3="2.22038453"
                              z3="0.41879675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49365417"
                              y3="-2.57793414"
                              z3="-0.09968913">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30436784"
                              y3="2.45555607"
                              z3="-0.36594346">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13073852"
                              y3="2.59984158"
                              z3="-1.44442453">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49556244"
                              y3="-2.57671684"
                              z3="-0.10212196">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10455182"
                              y3="-2.70300278"
                              z3="-1.12354541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30252468"
                              y3="2.45663158"
                              z3="-0.36899943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31154894"
                              y3="2.41441298"
                              z3="0.10607792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84059509"
                              y3="3.33759978"
                              z3="0.00778667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12864794"
                              y3="2.60093394"
                              z3="-1.4474126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84296286"
                              y3="3.33626646"
                              z3="0.01082566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31326205"
                              y3="2.41390967"
                              z3="0.10897492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62801998"
                              y3="-2.63596234"
                              z3="0.58124025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10146083"
                              y3="-2.70332954"
                              z3="-1.12083727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18267759"
                              y3="-3.4062044"
                              z3="0.11671529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18479938"
                              y3="-3.40446813"
                              z3="0.11545784">
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                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62938364"
                              y3="-2.63480767"
                              z3="0.57801366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5891385"
                              y3="0.16058244"
                              z3="1.02025546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.77174126"
                              y3="-0.45142393"
                              z3="1.91692486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8941227"
                              y3="1.19298448"
                              z3="1.24286033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25361132"
                              y3="-0.2212915"
                              z3="0.22827725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58970286"
                              y3="0.15730259"
                              z3="1.02153659">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.87788121"
                              y3="1.1797832"
                              z3="1.30399456">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.78926457"
                              y3="-0.50457102"
                              z3="1.87780242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25577816"
                              y3="-0.16265145"
                              z3="0.2037488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00089469"
                              y3="-0.48266647"
                              z3="1.70344197">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06174206"
                              y3="-0.56154555"
                              z3="2.31762955">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05939819"
                              y3="-0.56150138"
                              z3="2.31865143">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2848,.2473;-.6718,.2511,-1.9145;.6735,.251,-1.9138;-1.3698,.4308,-2.7284;1.3723,.4306,-2.7271;1.1125,-.1481,-.6492;-1.112,-.1481,-.6503;-2.4572,-.0629,-.2326;-3.171,-1.2436,.0504;-3.0755,1.1924,-.0971;-4.4999,-1.1457,.4652;-4.4154,1.2459,.306;-5.1446,.0906,.5943;-5.0543,-2.0634,.6865;-4.8964,2.2233,.4128;2.4575,-.0642,-.2305;3.1699,-1.2453,.053;3.0766,1.1908,-.0939;4.4987,-1.1484,.4694;4.4158,1.2433,.3106;5.1441,.0873,.5992;5.0519,-2.0665,.6917;4.8972,2.2204,.4188;2.4937,-2.5779,-.0997;2.3044,2.4556,-.3659;2.1307,2.5998,-1.4444;-2.4956,-2.5767,-.1021;-2.1046,-2.703,-1.1235;-2.3025,2.4566,-.369;-1.3115,2.4144,.1061;-2.8406,3.3376,.0078;-2.1286,2.6009,-1.4474;2.843,3.3363,.0108;1.3133,2.4139,.109;1.628,-2.636,.5812;2.1015,-2.7033,-1.1208;3.1827,-3.4062,.1167;-3.1848,-3.4045,.1155;-1.6294,-2.6348,.578;-6.5891,.1606,1.0203;-6.7717,-.4514,1.9169;-6.8941,1.193,1.2429;-7.2536,-.2213,.2283;6.5897,.1573,1.0215;6.8779,1.1798,1.304;6.7893,-.5046,1.8778;7.2558,-.1627,.2037;-.0009,-.4827,1.7034;-1.0617,-.5615,2.3176;1.0594,-.5615,2.3187;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361394499427</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000244154329 0.000049850210 0.015696585755 0.002688055292</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.000192"
                              y3="-0.28405509"
                              z3="0.24762147">
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                        </atom>
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                              x3="-0.67175948"
                              y3="0.2507994"
                              z3="-1.91439994">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67360455"
                              y3="0.25078688"
                              z3="-1.91369322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36969745"
                              y3="0.42998816"
                              z3="-2.72853325">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37239279"
                              y3="0.42988772"
                              z3="-2.72711745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11248674"
                              y3="-0.14771938"
                              z3="-0.64888444">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11197977"
                              y3="-0.14774491"
                              z3="-0.65006712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4572689"
                              y3="-0.06287384"
                              z3="-0.2325235">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17069704"
                              y3="-1.24364071"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07586564"
                              y3="1.19234957"
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                        </atom>
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                              id="a11"
                              x3="-4.49973506"
                              y3="-1.14586907"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41576746"
                              y3="1.24569316"
                              z3="0.3054932">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14471983"
                              y3="0.09034562"
                              z3="0.59420392">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0539194"
                              y3="-2.06360457"
                              z3="0.68724305">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89695549"
                              y3="2.22304916"
                              z3="0.41205373">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45751756"
                              y3="-0.0641487"
                              z3="-0.23032282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16954512"
                              y3="-1.24533827"
                              z3="0.05364965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07699557"
                              y3="1.19077875"
                              z3="-0.0941238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49837534"
                              y3="-1.14864894"
                              z3="0.47015512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41621294"
                              y3="1.24301387"
                              z3="0.31046794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1441929"
                              y3="0.0868228"
                              z3="0.59942639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05126484"
                              y3="-2.06688138"
                              z3="0.69287943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89787201"
                              y3="2.2200"
                              z3="0.4185202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49285844"
                              y3="-2.5778008"
                              z3="-0.09840257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30497218"
                              y3="2.45558793"
                              z3="-0.36638343">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12943704"
                              y3="2.59856592"
                              z3="-1.4447497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49497122"
                              y3="-2.57661722"
                              z3="-0.10115848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10366251"
                              y3="-2.7031223"
                              z3="-1.12245594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30301605"
                              y3="2.4566607"
                              z3="-0.36972957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31241833"
                              y3="2.41509001"
                              z3="0.10621474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84166684"
                              y3="3.3377746"
                              z3="0.00588902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12821111"
                              y3="2.60012603"
                              z3="-1.44810625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84462439"
                              y3="3.33650607"
                              z3="0.00839574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31464236"
                              y3="2.41497465"
                              z3="0.11032502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62785008"
                              y3="-2.63562158"
                              z3="0.58333775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.09962189"
                              y3="-2.70307102"
                              z3="-1.11913989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18187511"
                              y3="-3.4062492"
                              z3="0.11734678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18409029"
                              y3="-3.40446392"
                              z3="0.11649114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62893384"
                              y3="-2.634312"
                              z3="0.57921114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58942634"
                              y3="0.16023986"
                              z3="1.01951429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.77390581"
                              y3="-0.45714413"
                              z3="1.91171789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.89273827"
                              y3="1.19150835"
                              z3="1.24856058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25394503"
                              y3="-0.21496081"
                              z3="0.22469471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59009767"
                              y3="0.15685143"
                              z3="1.02061522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.87416636"
                              y3="1.17625994"
                              z3="1.31839266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.79419268"
                              y3="-0.51754255"
                              z3="1.86599413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2562583"
                              y3="-0.14695486"
                              z3="0.19656124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00093049"
                              y3="-0.4812902"
                              z3="1.70385931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06181222"
                              y3="-0.56000568"
                              z3="2.31800833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05935859"
                              y3="-0.5598961"
                              z3="2.31909019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2841,.2476;-.6718,.2508,-1.9144;.6736,.2508,-1.9137;-1.3697,.43,-2.7285;1.3724,.4299,-2.7271;1.1125,-.1477,-.6489;-1.112,-.1477,-.6501;-2.4573,-.0629,-.2325;-3.1707,-1.2436,.0508;-3.0759,1.1923,-.0975;-4.4997,-1.1459,.4656;-4.4158,1.2457,.3055;-5.1447,.0903,.5942;-5.0539,-2.0636,.6872;-4.897,2.223,.4121;2.4575,-.0641,-.2303;3.1695,-1.2453,.0536;3.077,1.1908,-.0941;4.4984,-1.1486,.4702;4.4162,1.243,.3105;5.1442,.0868,.5994;5.0513,-2.0669,.6929;4.8979,2.22,.4185;2.4929,-2.5778,-.0984;2.305,2.4556,-.3664;2.1294,2.5986,-1.4447;-2.495,-2.5766,-.1012;-2.1037,-2.7031,-1.1225;-2.303,2.4567,-.3697;-1.3124,2.4151,.1062;-2.8417,3.3378,.0059;-2.1282,2.6001,-1.4481;2.8446,3.3365,.0084;1.3146,2.415,.1103;1.6279,-2.6356,.5833;2.0996,-2.7031,-1.1191;3.1819,-3.4062,.1173;-3.1841,-3.4045,.1165;-1.6289,-2.6343,.5792;-6.5894,.1602,1.0195;-6.7739,-.4571,1.9117;-6.8927,1.1915,1.2486;-7.2539,-.215,.2247;6.5901,.1569,1.0206;6.8742,1.1763,1.3184;6.7942,-.5175,1.866;7.2563,-.147,.1966;-.0009,-.4813,1.7039;-1.0618,-.56,2.318;1.0594,-.5599,2.3191;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361394746928</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000187512318 0.000042070859 0.019921614670 0.003887044836</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00014483"
                              y3="-0.2838792"
                              z3="0.24831051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67177179"
                              y3="0.24938014"
                              z3="-1.91410288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67359711"
                              y3="0.24922901"
                              z3="-1.9134898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36975507"
                              y3="0.42786979"
                              z3="-2.72836864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37237201"
                              y3="0.42746954"
                              z3="-2.7271384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248892"
                              y3="-0.14821745"
                              z3="-0.6483613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11194208"
                              y3="-0.1479935"
                              z3="-0.64937804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45728778"
                              y3="-0.06300846"
                              z3="-0.23201198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17068562"
                              y3="-1.24361157"
                              z3="0.05184701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07592051"
                              y3="1.1923237"
                              z3="-0.09756329">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49980554"
                              y3="-1.14564867"
                              z3="0.46653119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41580719"
                              y3="1.24585076"
                              z3="0.30529537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14484343"
                              y3="0.09057466"
                              z3="0.59435987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05391252"
                              y3="-2.06328897"
                              z3="0.68876598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89697251"
                              y3="2.22326316"
                              z3="0.41155257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45758117"
                              y3="-0.0644349"
                              z3="-0.22998963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16966167"
                              y3="-1.2454167"
                              z3="0.05437197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0769962"
                              y3="1.19063569"
                              z3="-0.09426623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49859042"
                              y3="-1.1484949"
                              z3="0.47071767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41620108"
                              y3="1.24310906"
                              z3="0.31014551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14435444"
                              y3="0.08700556"
                              z3="0.59933653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05149226"
                              y3="-2.06661642"
                              z3="0.69385234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89778976"
                              y3="2.22016898"
                              z3="0.41790699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49303622"
                              y3="-2.57799282"
                              z3="-0.0970279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30473499"
                              y3="2.45525341"
                              z3="-0.36677497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12855981"
                              y3="2.59764314"
                              z3="-1.44506511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49493279"
                              y3="-2.57668061"
                              z3="-0.09930232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10400001"
                              y3="-2.7039714"
                              z3="-1.12065539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30297892"
                              y3="2.45647665"
                              z3="-0.37032268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31217676"
                              y3="2.41484414"
                              z3="0.10512265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84131519"
                              y3="3.33772989"
                              z3="0.00535172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1286809"
                              y3="2.59973785"
                              z3="-1.44878161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84449639"
                              y3="3.3363659"
                              z3="0.00722739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31470649"
                              y3="2.41486241"
                              z3="0.11050072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6275076"
                              y3="-2.63522099"
                              z3="0.58404106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10072284"
                              y3="-2.70417259"
                              z3="-1.11795312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18182146"
                              y3="-3.4062832"
                              z3="0.11999252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18395825"
                              y3="-3.40439228"
                              z3="0.11919769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62865071"
                              y3="-2.63383939"
                              z3="0.58080992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.590136"
                              y3="0.16089112"
                              z3="1.01762482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78055552"
                              y3="-0.47274454"
                              z3="1.89756892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.88795542"
                              y3="1.18988207"
                              z3="1.26537302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25504189"
                              y3="-0.1950392"
                              z3="0.21349919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59067599"
                              y3="0.15756773"
                              z3="1.01899373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.87046023"
                              y3="1.17362636"
                              z3="1.33178935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.79977604"
                              y3="-0.52888248"
                              z3="1.8532296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25670098"
                              y3="-0.12990954"
                              z3="0.18897201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00080899"
                              y3="-0.48040288"
                              z3="1.70464475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06167673"
                              y3="-0.55866086"
                              z3="2.31887988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05952244"
                              y3="-0.55887389"
                              z3="2.31979266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2839,.2483;-.6718,.2494,-1.9141;.6736,.2492,-1.9135;-1.3698,.4279,-2.7284;1.3724,.4275,-2.7271;1.1125,-.1482,-.6484;-1.1119,-.148,-.6494;-2.4573,-.063,-.232;-3.1707,-1.2436,.0518;-3.0759,1.1923,-.0976;-4.4998,-1.1456,.4665;-4.4158,1.2459,.3053;-5.1448,.0906,.5944;-5.0539,-2.0633,.6888;-4.897,2.2233,.4116;2.4576,-.0644,-.23;3.1697,-1.2454,.0544;3.077,1.1906,-.0943;4.4986,-1.1485,.4707;4.4162,1.2431,.3101;5.1444,.087,.5993;5.0515,-2.0666,.6939;4.8978,2.2202,.4179;2.493,-2.578,-.097;2.3047,2.4553,-.3668;2.1286,2.5976,-1.4451;-2.4949,-2.5767,-.0993;-2.104,-2.704,-1.1207;-2.303,2.4565,-.3703;-1.3122,2.4148,.1051;-2.8413,3.3377,.0054;-2.1287,2.5997,-1.4488;2.8445,3.3364,.0072;1.3147,2.4149,.1105;1.6275,-2.6352,.584;2.1007,-2.7042,-1.118;3.1818,-3.4063,.12;-3.184,-3.4044,.1192;-1.6287,-2.6338,.5808;-6.5901,.1609,1.0176;-6.7806,-.4727,1.8976;-6.888,1.1899,1.2654;-7.255,-.195,.2135;6.5907,.1576,1.019;6.8705,1.1736,1.3318;6.7998,-.5289,1.8532;7.2567,-.1299,.189;-.0008,-.4804,1.7046;-1.0617,-.5587,2.3189;1.0595,-.5589,2.3198;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361394922220</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000608372015 0.000089703311 0.006910164711 0.001189701754</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.0001204"
                              y3="-0.28333865"
                              z3="0.24869842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67169472"
                              y3="0.24885969"
                              z3="-1.91401276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67368811"
                              y3="0.24866219"
                              z3="-1.91341392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36968236"
                              y3="0.42671888"
                              z3="-2.72844586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.372493"
                              y3="0.42614881"
                              z3="-2.72724487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250654"
                              y3="-0.14796688"
                              z3="-0.6480216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11186123"
                              y3="-0.14762071"
                              z3="-0.64899732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45730666"
                              y3="-0.0628397"
                              z3="-0.23185961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1706151"
                              y3="-1.2435066"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07610766"
                              y3="1.19246078"
                              z3="-0.09761506">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49982318"
                              y3="-1.145648"
                              z3="0.46647191">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41605042"
                              y3="1.24588401"
                              z3="0.30507984">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.1450031"
                              y3="0.09051872"
                              z3="0.59414794">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0538628"
                              y3="-2.0633372"
                              z3="0.68871656">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89735174"
                              y3="2.22326234"
                              z3="0.41119046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45765685"
                              y3="-0.06435864"
                              z3="-0.22977209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1695878"
                              y3="-1.24537173"
                              z3="0.05463219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07721307"
                              y3="1.19069416"
                              z3="-0.09416858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49858833"
                              y3="-1.14856315"
                              z3="0.47092941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41641566"
                              y3="1.24306309"
                              z3="0.31016462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14448427"
                              y3="0.08684564"
                              z3="0.59937422">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05138238"
                              y3="-2.06673418"
                              z3="0.69414969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89812468"
                              y3="2.22008107"
                              z3="0.41785117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49278014"
                              y3="-2.57788737"
                              z3="-0.09656451">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30487995"
                              y3="2.45530043"
                              z3="-0.36660611">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1264125"
                              y3="2.59644056"
                              z3="-1.44468818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49471764"
                              y3="-2.57653879"
                              z3="-0.09914313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10419513"
                              y3="-2.70408101"
                              z3="-1.1206589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30320364"
                              y3="2.45661892"
                              z3="-0.37052905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31259675"
                              y3="2.41529706"
                              z3="0.1053249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84180242"
                              y3="3.33797985"
                              z3="0.00448755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12841996"
                              y3="2.5994023"
                              z3="-1.44895806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84568264"
                              y3="3.33663365"
                              z3="0.00530739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3158009"
                              y3="2.41582088"
                              z3="0.11277668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62742368"
                              y3="-2.63502622"
                              z3="0.58470328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10023016"
                              y3="-2.70402457"
                              z3="-1.1173516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18149808"
                              y3="-3.4062744"
                              z3="0.12028955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18358091"
                              y3="-3.40429146"
                              z3="0.11983338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.6281344"
                              y3="-2.63341157"
                              z3="0.58064983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59038213"
                              y3="0.16074495"
                              z3="1.01716213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78133516"
                              y3="-0.47438608"
                              z3="1.89515402">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.88787695"
                              y3="1.18880909"
                              z3="1.26708278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25516074"
                              y3="-0.1928947"
                              z3="0.2126047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59098042"
                              y3="0.15737688"
                              z3="1.01842766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.86929933"
                              y3="1.17132965"
                              z3="1.33769334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.80211342"
                              y3="-0.53398594"
                              z3="1.84734678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25669965"
                              y3="-0.12299938"
                              z3="0.18642652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00078982"
                              y3="-0.47972515"
                              z3="1.70505437">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06167706"
                              y3="-0.55783202"
                              z3="2.31927243">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05954005"
                              y3="-0.55822613"
                              z3="2.32015939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2833,.2487;-.6717,.2489,-1.914;.6737,.2487,-1.9134;-1.3697,.4267,-2.7284;1.3725,.4261,-2.7272;1.1125,-.148,-.648;-1.1119,-.1476,-.649;-2.4573,-.0628,-.2319;-3.1706,-1.2435,.0519;-3.0761,1.1925,-.0976;-4.4998,-1.1456,.4665;-4.4161,1.2459,.3051;-5.145,.0905,.5941;-5.0539,-2.0633,.6887;-4.8974,2.2233,.4112;2.4577,-.0644,-.2298;3.1696,-1.2454,.0546;3.0772,1.1907,-.0942;4.4986,-1.1486,.4709;4.4164,1.2431,.3102;5.1445,.0868,.5994;5.0514,-2.0667,.6941;4.8981,2.2201,.4179;2.4928,-2.5779,-.0966;2.3049,2.4553,-.3666;2.1264,2.5964,-1.4447;-2.4947,-2.5765,-.0991;-2.1042,-2.7041,-1.1207;-2.3032,2.4566,-.3705;-1.3126,2.4153,.1053;-2.8418,3.338,.0045;-2.1284,2.5994,-1.449;2.8457,3.3366,.0053;1.3158,2.4158,.1128;1.6274,-2.635,.5847;2.1002,-2.704,-1.1174;3.1815,-3.4063,.1203;-3.1836,-3.4043,.1198;-1.6281,-2.6334,.5806;-6.5904,.1607,1.0172;-6.7813,-.4744,1.8952;-6.8879,1.1888,1.2671;-7.2552,-.1929,.2126;6.591,.1574,1.0184;6.8693,1.1713,1.3377;6.8021,-.534,1.8473;7.2567,-.123,.1864;-.0008,-.4797,1.7051;-1.0617,-.5578,2.3193;1.0595,-.5582,2.3202;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361394989633</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000350651658 0.000080506191 0.010607712138 0.001715467400</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00013468"
                              y3="-0.28395508"
                              z3="0.24876564">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67169526"
                              y3="0.24804502"
                              z3="-1.91399739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67367991"
                              y3="0.24769345"
                              z3="-1.91341458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36967683"
                              y3="0.42593701"
                              z3="-2.72841456">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37249"
                              y3="0.42511936"
                              z3="-2.72723575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250719"
                              y3="-0.14883151"
                              z3="-0.64798712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11189647"
                              y3="-0.14824784"
                              z3="-0.64893967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45729972"
                              y3="-0.06304694"
                              z3="-0.23174841">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1708514"
                              y3="-1.24347895"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07582474"
                              y3="1.19242112"
                              z3="-0.09770365">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50003405"
                              y3="-1.14525002"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41573052"
                              y3="1.24621509"
                              z3="0.30500929">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14495451"
                              y3="0.0910618"
                              z3="0.59426477">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05424362"
                              y3="-2.06277488"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89679659"
                              y3="2.22371865"
                              z3="0.41099232">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.4576277"
                              y3="-0.0647918"
                              z3="-0.22968001">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16984722"
                              y3="-1.24555284"
                              z3="0.05491199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07684681"
                              y3="1.19045887"
                              z3="-0.09411354">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4988293"
                              y3="-1.1483537"
                              z3="0.47124794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41598913"
                              y3="1.24321886"
                              z3="0.31027567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14440268"
                              y3="0.0872129"
                              z3="0.59954024">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05181172"
                              y3="-2.06635837"
                              z3="0.69466061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89739987"
                              y3="2.22038011"
                              z3="0.41799417">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49342685"
                              y3="-2.5782887"
                              z3="-0.09613325">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3042824"
                              y3="2.45487699"
                              z3="-0.36673033">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12777226"
                              y3="2.59697694"
                              z3="-1.44495544">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49527317"
                              y3="-2.576697"
                              z3="-0.0984816">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10517847"
                              y3="-2.70470359"
                              z3="-1.12008779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30269412"
                              y3="2.45638004"
                              z3="-0.37086249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31177749"
                              y3="2.4146495"
                              z3="0.10429303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.84075222"
                              y3="3.33781822"
                              z3="0.00474255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12866789"
                              y3="2.59938157"
                              z3="-1.44938429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84395405"
                              y3="3.3361343"
                              z3="0.00689922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31442747"
                              y3="2.41447534"
                              z3="0.11082276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62733421"
                              y3="-2.63514617"
                              z3="0.58421728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1021059"
                              y3="-2.70524305"
                              z3="-1.11730622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18207189"
                              y3="-3.40638142"
                              z3="0.1220508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18421919"
                              y3="-3.40421832"
                              z3="0.12104841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62846929"
                              y3="-2.63350909"
                              z3="0.5810143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59046207"
                              y3="0.16174205"
                              z3="1.01674409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78320264"
                              y3="-0.47749028"
                              z3="1.8914942">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.88630184"
                              y3="1.18919588"
                              z3="1.27146291">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25532187"
                              y3="-0.18670297"
                              z3="0.20982987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59107221"
                              y3="0.15839147"
                              z3="1.01787181">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.8664924"
                              y3="1.17083865"
                              z3="1.3459671">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.80520285"
                              y3="-0.54012277"
                              z3="1.84064059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25697729"
                              y3="-0.11239167"
                              z3="0.18209049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00080424"
                              y3="-0.4801263"
                              z3="1.70514999">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06168572"
                              y3="-0.55798262"
                              z3="2.31941192">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05952685"
                              y3="-0.55861395"
                              z3="2.32026913">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.284,.2488;-.6717,.248,-1.914;.6737,.2477,-1.9134;-1.3697,.4259,-2.7284;1.3725,.4251,-2.7272;1.1125,-.1488,-.648;-1.1119,-.1482,-.6489;-2.4573,-.063,-.2317;-3.1709,-1.2435,.0523;-3.0758,1.1924,-.0977;-4.5,-1.1453,.4669;-4.4157,1.2462,.305;-5.145,.0911,.5943;-5.0542,-2.0628,.6893;-4.8968,2.2237,.411;2.4576,-.0648,-.2297;3.1698,-1.2456,.0549;3.0768,1.1905,-.0941;4.4988,-1.1484,.4712;4.416,1.2432,.3103;5.1444,.0872,.5995;5.0518,-2.0664,.6947;4.8974,2.2204,.418;2.4934,-2.5783,-.0961;2.3043,2.4549,-.3667;2.1278,2.597,-1.445;-2.4953,-2.5767,-.0985;-2.1052,-2.7047,-1.1201;-2.3027,2.4564,-.3709;-1.3118,2.4146,.1043;-2.8408,3.3378,.0047;-2.1287,2.5994,-1.4494;2.844,3.3361,.0069;1.3144,2.4145,.1108;1.6273,-2.6351,.5842;2.1021,-2.7052,-1.1173;3.1821,-3.4064,.1221;-3.1842,-3.4042,.121;-1.6285,-2.6335,.581;-6.5905,.1617,1.0167;-6.7832,-.4775,1.8915;-6.8863,1.1892,1.2715;-7.2553,-.1867,.2098;6.5911,.1584,1.0179;6.8665,1.1708,1.346;6.8052,-.5401,1.8406;7.257,-.1124,.1821;-.0008,-.4801,1.7051;-1.0617,-.558,2.3194;1.0595,-.5586,2.3203;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361395480196</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000159476625 0.000034993594 0.009428040503 0.002468934312</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="-0.00015892"
                              y3="-0.28544646"
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                              x3="-0.67175081"
                              y3="0.24643561"
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                        </atom>
                        <atom elementType="C"
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                              x3="0.67359304"
                              y3="0.2452417"
                              z3="-1.91317201">
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                        </atom>
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                              x3="-1.36977106"
                              y3="0.4247352"
                              z3="-2.72781405">
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                        </atom>
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                              id="a5"
                              x3="1.37240677"
                              y3="0.42248081"
                              z3="-2.72695774">
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                              x3="1.1124871"
                              y3="-0.15109757"
                              z3="-0.64769272">
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                        <atom elementType="N"
                              id="a7"
                              x3="-1.11202664"
                              y3="-0.149198"
                              z3="-0.64836272">
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                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45733672"
                              y3="-0.06309057"
                              z3="-0.23107032">
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                        <atom elementType="C"
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                              x3="-3.17147442"
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                              x3="-3.07533264"
                              y3="1.19264997"
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                              x3="-4.50066169"
                              y3="-1.14427943"
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                              id="a12"
                              x3="-4.41527937"
                              y3="1.24707312"
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                        <atom elementType="C"
                              id="a13"
                              x3="-5.14510958"
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                              id="a14"
                              x3="-5.05528933"
                              y3="-2.06153596"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89589536"
                              y3="2.22479385"
                              z3="0.41112957">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45757422"
                              y3="-0.0657893"
                              z3="-0.22930759">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17088203"
                              y3="-1.2460052"
                              z3="0.05494613">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07578541"
                              y3="1.18990238"
                              z3="-0.09348877">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4999275"
                              y3="-1.14785879"
                              z3="0.470684">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41507083"
                              y3="1.24362471"
                              z3="0.31040697">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14460009"
                              y3="0.08821626"
                              z3="0.59891825">
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                        </atom>
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                              id="a22"
                              x3="5.05372898"
                              y3="-2.06546733"
                              z3="0.69366469">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89568423"
                              y3="2.22115789"
                              z3="0.4182043">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49560836"
                              y3="-2.57933327"
                              z3="-0.09636767">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30276681"
                              y3="2.45405355"
                              z3="-0.36593702">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13540513"
                              y3="2.60166241"
                              z3="-1.44462439">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49656705"
                              y3="-2.57668392"
                              z3="-0.09755424">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10816344"
                              y3="-2.70567392"
                              z3="-1.11962131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.3020023"
                              y3="2.45637801"
                              z3="-0.3707354">
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                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30865967"
                              y3="2.41219797"
                              z3="0.09895896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83699345"
                              y3="3.33733091"
                              z3="0.01029726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13395893"
                              y3="2.60251558"
                              z3="-1.44975892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83762339"
                              y3="3.33434221"
                              z3="0.01632726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30936803"
                              y3="2.40958995"
                              z3="0.10316869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62612381"
                              y3="-2.63495004"
                              z3="0.57973447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10989694"
                              y3="-2.709147"
                              z3="-1.11938399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18351282"
                              y3="-3.40654187"
                              z3="0.12734693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18545996"
                              y3="-3.40373098"
                              z3="0.12364253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62882806"
                              y3="-2.63330707"
                              z3="0.58069093">
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                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59094719"
                              y3="0.16350337"
                              z3="1.01556738">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78671543"
                              y3="-0.4817779"
                              z3="1.88568948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.88464999"
                              y3="1.1900742"
                              z3="1.27698804">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25542042"
                              y3="-0.17788488"
                              z3="0.2049014">
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                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59138672"
                              y3="0.16052315"
                              z3="1.01657882">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.8663811"
                              y3="1.17294103"
                              z3="1.34367304">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.80670301"
                              y3="-0.53673425"
                              z3="1.83957395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25670211"
                              y3="-0.1104374"
                              z3="0.18104694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00073187"
                              y3="-0.48152748"
                              z3="1.70561608">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06153964"
                              y3="-0.55851529"
                              z3="2.32011778">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05963511"
                              y3="-0.56049632"
                              z3="2.32065109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0002,-.2854,.2492;-.6718,.2464,-1.9136;.6736,.2452,-1.9132;-1.3698,.4247,-2.7278;1.3724,.4225,-2.727;1.1125,-.1511,-.6477;-1.112,-.1492,-.6484;-2.4573,-.0631,-.2311;-3.1715,-1.2431,.0531;-3.0753,1.1926,-.0972;-4.5007,-1.1443,.4673;-4.4153,1.2471,.3053;-5.1451,.0923,.5944;-5.0553,-2.0615,.6898;-4.8959,2.2248,.4111;2.4576,-.0658,-.2293;3.1709,-1.246,.0549;3.0758,1.1899,-.0935;4.4999,-1.1479,.4707;4.4151,1.2436,.3104;5.1446,.0882,.5989;5.0537,-2.0655,.6937;4.8957,2.2212,.4182;2.4956,-2.5793,-.0964;2.3028,2.4541,-.3659;2.1354,2.6017,-1.4446;-2.4966,-2.5767,-.0976;-2.1082,-2.7057,-1.1196;-2.302,2.4564,-.3707;-1.3087,2.4122,.099;-2.837,3.3373,.0103;-2.134,2.6025,-1.4498;2.8376,3.3343,.0163;1.3094,2.4096,.1032;1.6261,-2.635,.5797;2.1099,-2.7091,-1.1194;3.1835,-3.4065,.1273;-3.1855,-3.4037,.1236;-1.6288,-2.6333,.5807;-6.5909,.1635,1.0156;-6.7867,-.4818,1.8857;-6.8846,1.1901,1.277;-7.2554,-.1779,.2049;6.5914,.1605,1.0166;6.8664,1.1729,1.3437;6.8067,-.5367,1.8396;7.2567,-.1104,.181;-.0007,-.4815,1.7056;-1.0615,-.5585,2.3201;1.0596,-.5605,2.3207;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361394603864</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000806500835 0.000103179959 0.003276604857 0.000822975906</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00014712"
                              y3="-0.28596553"
                              z3="0.24883345">
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                        </atom>
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                              x3="-0.67172521"
                              y3="0.24727475"
                              z3="-1.91360056">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67362127"
                              y3="0.24643658"
                              z3="-1.91311489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36971157"
                              y3="0.42600253"
                              z3="-2.72779649">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37241084"
                              y3="0.42435238"
                              z3="-2.72680205">
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                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11252425"
                              y3="-0.15102381"
                              z3="-0.64797367">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11201034"
                              y3="-0.14963508"
                              z3="-0.64876549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45728305"
                              y3="-0.06347392"
                              z3="-0.23134272">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17153366"
                              y3="-1.24342577"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07510781"
                              y3="1.19235752"
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50070522"
                              y3="-1.14439601"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41501913"
                              y3="1.24694737"
                              z3="0.30515489">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14498976"
                              y3="0.09226823"
                              z3="0.59433543">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05542881"
                              y3="-2.06157931"
                              z3="0.68985859">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89550299"
                              y3="2.22473991"
                              z3="0.41103381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45756094"
                              y3="-0.06582556"
                              z3="-0.22947752">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17082277"
                              y3="-1.2460178"
                              z3="0.05492328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07575457"
                              y3="1.1899012"
                              z3="-0.09368803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49981705"
                              y3="-1.14779769"
                              z3="0.47092974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41494575"
                              y3="1.24369374"
                              z3="0.31044168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14443395"
                              y3="0.08829145"
                              z3="0.59922187">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0535963"
                              y3="-2.0653817"
                              z3="0.6940673">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89553071"
                              y3="2.2212491"
                              z3="0.41826784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49560141"
                              y3="-2.57935244"
                              z3="-0.09645697">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30254225"
                              y3="2.45387821"
                              z3="-0.3664131">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.13265532"
                              y3="2.59957762"
                              z3="-1.44526757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49679005"
                              y3="-2.5770746"
                              z3="-0.09762686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10764753"
                              y3="-2.70586353"
                              z3="-1.11948648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.3015192"
                              y3="2.45598957"
                              z3="-0.37069898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30894437"
                              y3="2.41225218"
                              z3="0.10074926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83728715"
                              y3="3.33720065"
                              z3="0.00874401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.13147197"
                              y3="2.60117422"
                              z3="-1.4495903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83849951"
                              y3="3.33476033"
                              z3="0.01354597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.30989237"
                              y3="2.41011801"
                              z3="0.104891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62688739"
                              y3="-2.63552014"
                              z3="0.58061881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10859559"
                              y3="-2.70847484"
                              z3="-1.11909501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1838963"
                              y3="-3.40665058"
                              z3="0.12589471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18601237"
                              y3="-3.40408017"
                              z3="0.12290903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62949267"
                              y3="-2.63401331"
                              z3="0.58119926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59068773"
                              y3="0.16394407"
                              z3="1.01596039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78553631"
                              y3="-0.47850129"
                              z3="1.88790853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.88471068"
                              y3="1.19097352"
                              z3="1.27459304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25546951"
                              y3="-0.17968356"
                              z3="0.20691402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59115607"
                              y3="0.16080383"
                              z3="1.01713701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.86548837"
                              y3="1.17321347"
                              z3="1.34562591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.80638037"
                              y3="-0.53761428"
                              z3="1.83939185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25703531"
                              y3="-0.10862289"
                              z3="0.18119683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00076624"
                              y3="-0.48237428"
                              z3="1.70517574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06159426"
                              y3="-0.55977774"
                              z3="2.31958905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05957565"
                              y3="-0.56119125"
                              z3="2.32026374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.286,.2488;-.6717,.2473,-1.9136;.6736,.2464,-1.9131;-1.3697,.426,-2.7278;1.3724,.4244,-2.7268;1.1125,-.151,-.648;-1.112,-.1496,-.6488;-2.4573,-.0635,-.2313;-3.1715,-1.2434,.053;-3.0751,1.1924,-.0974;-4.5007,-1.1444,.4673;-4.415,1.2469,.3052;-5.145,.0923,.5943;-5.0554,-2.0616,.6899;-4.8955,2.2247,.411;2.4576,-.0658,-.2295;3.1708,-1.246,.0549;3.0758,1.1899,-.0937;4.4998,-1.1478,.4709;4.4149,1.2437,.3104;5.1444,.0883,.5992;5.0536,-2.0654,.6941;4.8955,2.2212,.4183;2.4956,-2.5794,-.0965;2.3025,2.4539,-.3664;2.1327,2.5996,-1.4453;-2.4968,-2.5771,-.0976;-2.1076,-2.7059,-1.1195;-2.3015,2.456,-.3707;-1.3089,2.4123,.1007;-2.8373,3.3372,.0087;-2.1315,2.6012,-1.4496;2.8385,3.3348,.0135;1.3099,2.4101,.1049;1.6269,-2.6355,.5806;2.1086,-2.7085,-1.1191;3.1839,-3.4067,.1259;-3.186,-3.4041,.1229;-1.6295,-2.634,.5812;-6.5907,.1639,1.016;-6.7855,-.4785,1.8879;-6.8847,1.191,1.2746;-7.2555,-.1797,.2069;6.5912,.1608,1.0171;6.8655,1.1732,1.3456;6.8064,-.5376,1.8394;7.257,-.1086,.1812;-.0008,-.4824,1.7052;-1.0616,-.5598,2.3196;1.0596,-.5612,2.3203;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361395463375</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000072310753 0.000018968562 0.004631749648 0.001186657416</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">120</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="-0.00013447"
                              y3="-0.28628782"
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67360283"
                              y3="0.24614447"
                              z3="-1.91354203">
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                        </atom>
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                              x3="-1.36974188"
                              y3="0.42504183"
                              z3="-2.72835754">
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                              x3="1.37237302"
                              y3="0.42400778"
                              z3="-2.72727443">
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                              x3="1.1125273"
                              y3="-0.15101068"
                              z3="-0.64831857">
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                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198873"
                              y3="-0.15018968"
                              z3="-0.64919501">
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                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45723223"
                              y3="-0.06381927"
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                        <atom elementType="C"
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                              x3="-3.07470618"
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                              id="a11"
                              x3="-4.50074297"
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                        <atom elementType="C"
                              id="a12"
                              x3="-4.41447717"
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                        <atom elementType="C"
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                              x3="-5.14465629"
                              y3="0.09253818"
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                        </atom>
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                              x3="-5.05562883"
                              y3="-2.06133119"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89469077"
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                              z3="0.41149522">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45753155"
                              y3="-0.06574827"
                              z3="-0.2297727">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17079409"
                              y3="-1.2458462"
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07560694"
                              y3="1.19006473"
                              z3="-0.09403079">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49966632"
                              y3="-1.14745586"
                              z3="0.47133018">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41464174"
                              y3="1.24402551"
                              z3="0.31050195">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14411508"
                              y3="0.08868144"
                              z3="0.59972285">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05344256"
                              y3="-2.06496904"
                              z3="0.69477185">
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                        </atom>
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                              id="a23"
                              x3="4.89512667"
                              y3="2.22162797"
                              z3="0.4183602">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49570359"
                              y3="-2.57924094"
                              z3="-0.09645734">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30211321"
                              y3="2.45384233"
                              z3="-0.36689264">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12802357"
                              y3="2.59697004"
                              z3="-1.44545346">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49728216"
                              y3="-2.57741395"
                              z3="-0.09813228">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10808647"
                              y3="-2.70611937"
                              z3="-1.11998789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30066534"
                              y3="2.45555106"
                              z3="-0.37069326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30947437"
                              y3="2.4127804"
                              z3="0.10382156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83773446"
                              y3="3.33730404"
                              z3="0.00567139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12725628"
                              y3="2.59884183"
                              z3="-1.44931035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83991657"
                              y3="3.335368"
                              z3="0.009019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31117622"
                              y3="2.41163675"
                              z3="0.10829944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62811612"
                              y3="-2.63619171"
                              z3="0.58200445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10691706"
                              y3="-2.70755064"
                              z3="-1.1184987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18456511"
                              y3="-3.40655665"
                              z3="0.12405672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18674304"
                              y3="-3.40428766"
                              z3="0.12219668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63004557"
                              y3="-2.63472015"
                              z3="0.58074876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59025137"
                              y3="0.16463703"
                              z3="1.01663405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78571036"
                              y3="-0.47994263"
                              z3="1.88695569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.88321394"
                              y3="1.19140002"
                              z3="1.27790418">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25545531"
                              y3="-0.17615855"
                              z3="0.20663651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59073398"
                              y3="0.16138768"
                              z3="1.01795273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.86399586"
                              y3="1.17311581"
                              z3="1.34988117">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.80664987"
                              y3="-0.53973924"
                              z3="1.83787872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25696379"
                              y3="-0.10446776"
                              z3="0.18098719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00076846"
                              y3="-0.4828325"
                              z3="1.70476933">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06161048"
                              y3="-0.5605851"
                              z3="2.3191165">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05956343"
                              y3="-0.56141181"
                              z3="2.31990272">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2863,.2484;-.6718,.2466,-1.9141;.6736,.2461,-1.9135;-1.3697,.425,-2.7284;1.3724,.424,-2.7273;1.1125,-.151,-.6483;-1.112,-.1502,-.6492;-2.4572,-.0638,-.2317;-3.1717,-1.2436,.0527;-3.0747,1.1922,-.0975;-4.5007,-1.1443,.4674;-4.4145,1.2471,.3054;-5.1447,.0925,.5947;-5.0556,-2.0613,.6901;-4.8947,2.225,.4115;2.4575,-.0657,-.2298;3.1708,-1.2458,.0549;3.0756,1.1901,-.094;4.4997,-1.1475,.4713;4.4146,1.244,.3105;5.1441,.0887,.5997;5.0534,-2.065,.6948;4.8951,2.2216,.4184;2.4957,-2.5792,-.0965;2.3021,2.4538,-.3669;2.128,2.597,-1.4455;-2.4973,-2.5774,-.0981;-2.1081,-2.7061,-1.12;-2.3007,2.4556,-.3707;-1.3095,2.4128,.1038;-2.8377,3.3373,.0057;-2.1273,2.5988,-1.4493;2.8399,3.3354,.009;1.3112,2.4116,.1083;1.6281,-2.6362,.582;2.1069,-2.7076,-1.1185;3.1846,-3.4066,.1241;-3.1867,-3.4043,.1222;-1.63,-2.6347,.5807;-6.5903,.1646,1.0166;-6.7857,-.4799,1.887;-6.8832,1.1914,1.2779;-7.2555,-.1762,.2066;6.5907,.1614,1.018;6.864,1.1731,1.3499;6.8066,-.5397,1.8379;7.257,-.1045,.181;-.0008,-.4828,1.7048;-1.0616,-.5606,2.3191;1.0596,-.5614,2.3199;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361395680086</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000141381459 0.000025947444 0.008500322739 0.001449574749</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              x3="-0.00014055"
                              y3="-0.28681474"
                              z3="0.24839298">
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                        </atom>
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                              id="a2"
                              x3="-0.67174731"
                              y3="0.24554558"
                              z3="-1.91428179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67360941"
                              y3="0.24499274"
                              z3="-1.9137495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36973467"
                              y3="0.42372182"
                              z3="-2.72860911">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.372386"
                              y3="0.42258177"
                              z3="-2.72753084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125306"
                              y3="-0.15172131"
                              z3="-0.64838551">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11199523"
                              y3="-0.15081693"
                              z3="-0.6492648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4572106"
                              y3="-0.06405661"
                              z3="-0.2316958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17194557"
                              y3="-1.24362358"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07432853"
                              y3="1.19211893"
                              z3="-0.09747539">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50094419"
                              y3="-1.14392102"
                              z3="0.46760842">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41401646"
                              y3="1.2474007"
                              z3="0.30558055">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14449881"
                              y3="0.09305126"
                              z3="0.59497795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05603058"
                              y3="-2.06082601"
                              z3="0.69039593">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89393754"
                              y3="2.22543869"
                              z3="0.41175454">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45750709"
                              y3="-0.06607124"
                              z3="-0.22979053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17102049"
                              y3="-1.24592612"
                              z3="0.05508812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07525918"
                              y3="1.18993728"
                              z3="-0.09412416">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49984863"
                              y3="-1.14715137"
                              z3="0.47167994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41420403"
                              y3="1.2442843"
                              z3="0.31054986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14396758"
                              y3="0.08913993"
                              z3="0.59996086">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05379666"
                              y3="-2.06450218"
                              z3="0.69535241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89441605"
                              y3="2.22202264"
                              z3="0.41839668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49628202"
                              y3="-2.57952511"
                              z3="-0.09606799">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30145614"
                              y3="2.45348652"
                              z3="-0.36714009">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12702537"
                              y3="2.59626855"
                              z3="-1.4456591">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49791742"
                              y3="-2.57762073"
                              z3="-0.09809468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10929473"
                              y3="-2.70666905"
                              z3="-1.12011713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29995612"
                              y3="2.45526827"
                              z3="-0.3707601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30889462"
                              y3="2.41238981"
                              z3="0.10400649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83691299"
                              y3="3.33721535"
                              z3="0.00529324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12627267"
                              y3="2.59828988"
                              z3="-1.44935735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83919915"
                              y3="3.33521743"
                              z3="0.00833142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31069411"
                              y3="2.41125908"
                              z3="0.10837558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62854179"
                              y3="-2.6365266"
                              z3="0.58220297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1077961"
                              y3="-2.7082153"
                              z3="-1.11818209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18529895"
                              y3="-3.40660505"
                              z3="0.12483008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18746182"
                              y3="-3.40427464"
                              z3="0.12275761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63037041"
                              y3="-2.63499274"
                              z3="0.58037443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59015391"
                              y3="0.16564861"
                              z3="1.01657431">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78744955"
                              y3="-0.48336713"
                              z3="1.88317937">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.88126036"
                              y3="1.19154156"
                              z3="1.28327634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25552608"
                              y3="-0.16928922"
                              z3="0.20426297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5906504"
                              y3="0.16247106"
                              z3="1.01785055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.86166267"
                              y3="1.17268336"
                              z3="1.35638494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.80891706"
                              y3="-0.54370114"
                              z3="1.83290011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2569426"
                              y3="-0.09596744"
                              z3="0.17851262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0007868"
                              y3="-0.4832064"
                              z3="1.70474631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06163445"
                              y3="-0.56079403"
                              z3="2.31910707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05953945"
                              y3="-0.56170605"
                              z3="2.31990838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2868,.2484;-.6717,.2455,-1.9143;.6736,.245,-1.9137;-1.3697,.4237,-2.7286;1.3724,.4226,-2.7275;1.1125,-.1517,-.6484;-1.112,-.1508,-.6493;-2.4572,-.0641,-.2317;-3.1719,-1.2436,.0527;-3.0743,1.1921,-.0975;-4.5009,-1.1439,.4676;-4.414,1.2474,.3056;-5.1445,.0931,.595;-5.056,-2.0608,.6904;-4.8939,2.2254,.4118;2.4575,-.0661,-.2298;3.171,-1.2459,.0551;3.0753,1.1899,-.0941;4.4998,-1.1472,.4717;4.4142,1.2443,.3105;5.144,.0891,.6;5.0538,-2.0645,.6954;4.8944,2.222,.4184;2.4963,-2.5795,-.0961;2.3015,2.4535,-.3671;2.127,2.5963,-1.4457;-2.4979,-2.5776,-.0981;-2.1093,-2.7067,-1.1201;-2.3,2.4553,-.3708;-1.3089,2.4124,.104;-2.8369,3.3372,.0053;-2.1263,2.5983,-1.4494;2.8392,3.3352,.0083;1.3107,2.4113,.1084;1.6285,-2.6365,.5822;2.1078,-2.7082,-1.1182;3.1853,-3.4066,.1248;-3.1875,-3.4043,.1228;-1.6304,-2.635,.5804;-6.5902,.1656,1.0166;-6.7874,-.4834,1.8832;-6.8813,1.1915,1.2833;-7.2555,-.1693,.2043;6.5907,.1625,1.0179;6.8617,1.1727,1.3564;6.8089,-.5437,1.8329;7.2569,-.096,.1785;-.0008,-.4832,1.7047;-1.0616,-.5608,2.3191;1.0595,-.5617,2.3199;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361395756027</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000180379826 0.000032238084 0.007032547639 0.001265801146</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00014243"
                              y3="-0.28767846"
                              z3="0.24804821">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67177955"
                              y3="0.24442768"
                              z3="-1.91469021">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67357663"
                              y3="0.24390538"
                              z3="-1.91415877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3697712"
                              y3="0.42249879"
                              z3="-2.7290296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37233886"
                              y3="0.42143559"
                              z3="-2.72795342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11253117"
                              y3="-0.15257628"
                              z3="-0.64873001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11202114"
                              y3="-0.1517384"
                              z3="-0.64961704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45716423"
                              y3="-0.06444647"
                              z3="-0.2318834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17229124"
                              y3="-1.24371473"
                              z3="0.05263775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07374892"
                              y3="1.19198085"
                              z3="-0.09746902">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.5011664"
                              y3="-1.14350419"
                              z3="0.46784702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4132912"
                              y3="1.2477831"
                              z3="0.30591166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14418146"
                              y3="0.09370279"
                              z3="0.59542473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05654053"
                              y3="-2.06019725"
                              z3="0.69076988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89278213"
                              y3="2.22600682"
                              z3="0.41228361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45745108"
                              y3="-0.06643431"
                              z3="-0.23002303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17130674"
                              y3="-1.24599632"
                              z3="0.0550836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07475182"
                              y3="1.18981659"
                              z3="-0.09433613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50002543"
                              y3="-1.14672672"
                              z3="0.47198431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41355195"
                              y3="1.24466028"
                              z3="0.31065257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14366589"
                              y3="0.08978185"
                              z3="0.60033636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05421335"
                              y3="-2.0638701"
                              z3="0.69590047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89338562"
                              y3="2.22257488"
                              z3="0.41858059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49706845"
                              y3="-2.5798531"
                              z3="-0.09604805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30055618"
                              y3="2.4530716"
                              z3="-0.36755695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12554489"
                              y3="2.59530919"
                              z3="-1.44604586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49881828"
                              y3="-2.57797561"
                              z3="-0.09833503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11073303"
                              y3="-2.70729336"
                              z3="-1.12051634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29888825"
                              y3="2.45481609"
                              z3="-0.37077157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30829344"
                              y3="2.4119996"
                              z3="0.10500443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83601653"
                              y3="3.33709442"
                              z3="0.00428093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12410467"
                              y3="2.59715333"
                              z3="-1.44928548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83829774"
                              y3="3.33510441"
                              z3="0.00723129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31005024"
                              y3="2.41084185"
                              z3="0.10849507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6293061"
                              y3="-2.63715429"
                              z3="0.58218818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10867664"
                              y3="-2.70874916"
                              z3="-1.11818832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18639408"
                              y3="-3.4066532"
                              z3="0.12492846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18856346"
                              y3="-3.4043431"
                              z3="0.12291581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63100255"
                              y3="-2.63561213"
                              z3="0.57975441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58978749"
                              y3="0.16699581"
                              z3="1.01704614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.78860156"
                              y3="-0.48560188"
                              z3="1.88054641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.87909195"
                              y3="1.19215791"
                              z3="1.28832222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25547572"
                              y3="-0.16284403"
                              z3="0.20300124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59026009"
                              y3="0.16387289"
                              z3="1.01838153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85933048"
                              y3="1.17293649"
                              z3="1.36183466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81015608"
                              y3="-0.54581525"
                              z3="1.82987978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25683442"
                              y3="-0.08893489"
                              z3="0.17762484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00078857"
                              y3="-0.48406313"
                              z3="1.70440656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06163247"
                              y3="-0.56162008"
                              z3="2.31878069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05953402"
                              y3="-0.56244835"
                              z3="2.31960658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2877,.248;-.6718,.2444,-1.9147;.6736,.2439,-1.9142;-1.3698,.4225,-2.729;1.3723,.4214,-2.728;1.1125,-.1526,-.6487;-1.112,-.1517,-.6496;-2.4572,-.0644,-.2319;-3.1723,-1.2437,.0526;-3.0737,1.192,-.0975;-4.5012,-1.1435,.4678;-4.4133,1.2478,.3059;-5.1442,.0937,.5954;-5.0565,-2.0602,.6908;-4.8928,2.226,.4123;2.4575,-.0664,-.23;3.1713,-1.246,.0551;3.0748,1.1898,-.0943;4.5,-1.1467,.472;4.4136,1.2447,.3107;5.1437,.0898,.6003;5.0542,-2.0639,.6959;4.8934,2.2226,.4186;2.4971,-2.5799,-.096;2.3006,2.4531,-.3676;2.1255,2.5953,-1.446;-2.4988,-2.578,-.0983;-2.1107,-2.7073,-1.1205;-2.2989,2.4548,-.3708;-1.3083,2.412,.105;-2.836,3.3371,.0043;-2.1241,2.5972,-1.4493;2.8383,3.3351,.0072;1.3101,2.4108,.1085;1.6293,-2.6372,.5822;2.1087,-2.7087,-1.1182;3.1864,-3.4067,.1249;-3.1886,-3.4043,.1229;-1.631,-2.6356,.5798;-6.5898,.167,1.017;-6.7886,-.4856,1.8805;-6.8791,1.1922,1.2883;-7.2555,-.1628,.203;6.5903,.1639,1.0184;6.8593,1.1729,1.3618;6.8102,-.5458,1.8299;7.2568,-.0889,.1776;-.0008,-.4841,1.7044;-1.0616,-.5616,2.3188;1.0595,-.5624,2.3196;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361395833554</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000132465299 0.000022232696 0.009310454620 0.001800159377</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
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                              x3="-0.00012664"
                              y3="-0.28765314"
                              z3="0.24815515">
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                              x3="-0.67178397"
                              y3="0.24388908"
                              z3="-1.9147129">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67357377"
                              y3="0.24333456"
                              z3="-1.91420518">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36978649"
                              y3="0.42175744"
                              z3="-2.72908871">
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                        </atom>
                        <atom elementType="H"
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                              x3="1.37232738"
                              y3="0.42061731"
                              z3="-2.728064">
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                        </atom>
                        <atom elementType="N"
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                              x3="1.11253593"
                              y3="-0.15282534"
                              z3="-0.64867916">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11201242"
                              y3="-0.15193077"
                              z3="-0.64952771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45715823"
                              y3="-0.06456668"
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17225516"
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                        <atom elementType="C"
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                              x3="-3.0737439"
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                              id="a11"
                              x3="-4.50113484"
                              y3="-1.14345672"
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                        <atom elementType="C"
                              id="a12"
                              x3="-4.41323669"
                              y3="1.24779681"
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                        </atom>
                        <atom elementType="C"
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                              x3="-5.14414697"
                              y3="0.09375385"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05645572"
                              y3="-2.06010774"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89270019"
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                              z3="0.41211191">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45746537"
                              y3="-0.06661638"
                              z3="-0.23001325">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17128616"
                              y3="-1.2460864"
                              z3="0.05538479">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07477307"
                              y3="1.18969358"
                              z3="-0.09455422">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.50001912"
                              y3="-1.14673013"
                              z3="0.47234579">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41351148"
                              y3="1.24462033"
                              z3="0.31049254">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14364514"
                              y3="0.08977502"
                              z3="0.60043397">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05415264"
                              y3="-2.0638317"
                              z3="0.6965529">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89332425"
                              y3="2.22256012"
                              z3="0.41831433">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49704081"
                              y3="-2.57998125"
                              z3="-0.09538195">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30054227"
                              y3="2.45287739"
                              z3="-0.36799937">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12530181"
                              y3="2.59478145"
                              z3="-1.44649259">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49877974"
                              y3="-2.57805545"
                              z3="-0.09762984">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.11073609"
                              y3="-2.70766056"
                              z3="-1.11979185">
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                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29887073"
                              y3="2.45468797"
                              z3="-0.37115301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30816136"
                              y3="2.41184019"
                              z3="0.1043539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83584458"
                              y3="3.33700408"
                              z3="0.00399938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12438536"
                              y3="2.59698402"
                              z3="-1.4497065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83837084"
                              y3="3.33501163"
                              z3="0.00641496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31013488"
                              y3="2.41080543"
                              z3="0.10827503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62933158"
                              y3="-2.63712914"
                              z3="0.58293699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10856747"
                              y3="-2.70911559"
                              z3="-1.11745779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18638121"
                              y3="-3.40673191"
                              z3="0.12573168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18851472"
                              y3="-3.40436329"
                              z3="0.12387358">
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                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63093736"
                              y3="-2.63550607"
                              z3="0.58044607">
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                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58991954"
                              y3="0.1673328"
                              z3="1.01657595">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.7912567"
                              y3="-0.49167671"
                              z3="1.874676">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8768248"
                              y3="1.19113941"
                              z3="1.29568359">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25572865"
                              y3="-0.15415222"
                              z3="0.19915384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59035083"
                              y3="0.16425436"
                              z3="1.01803226">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85692889"
                              y3="1.17127118"
                              z3="1.36950289">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81290922"
                              y3="-0.55152184"
                              z3="1.82351843">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25692609"
                              y3="-0.07962444"
                              z3="0.17455024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00075446"
                              y3="-0.48365594"
                              z3="1.70456408">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.0615966"
                              y3="-0.5610172"
                              z3="2.31896753">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05958125"
                              y3="-0.56191384"
                              z3="2.31975616">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2877,.2482;-.6718,.2439,-1.9147;.6736,.2433,-1.9142;-1.3698,.4218,-2.7291;1.3723,.4206,-2.7281;1.1125,-.1528,-.6487;-1.112,-.1519,-.6495;-2.4572,-.0646,-.2318;-3.1723,-1.2438,.053;-3.0737,1.1919,-.0976;-4.5011,-1.1435,.4683;-4.4132,1.2478,.3058;-5.1441,.0938,.5956;-5.0565,-2.0601,.6915;-4.8927,2.226,.4121;2.4575,-.0666,-.23;3.1713,-1.2461,.0554;3.0748,1.1897,-.0946;4.5,-1.1467,.4723;4.4135,1.2446,.3105;5.1436,.0898,.6004;5.0542,-2.0638,.6966;4.8933,2.2226,.4183;2.497,-2.58,-.0954;2.3005,2.4529,-.368;2.1253,2.5948,-1.4465;-2.4988,-2.5781,-.0976;-2.1107,-2.7077,-1.1198;-2.2989,2.4547,-.3712;-1.3082,2.4118,.1044;-2.8358,3.337,.004;-2.1244,2.597,-1.4497;2.8384,3.335,.0064;1.3101,2.4108,.1083;1.6293,-2.6371,.5829;2.1086,-2.7091,-1.1175;3.1864,-3.4067,.1257;-3.1885,-3.4044,.1239;-1.6309,-2.6355,.5804;-6.5899,.1673,1.0166;-6.7913,-.4917,1.8747;-6.8768,1.1911,1.2957;-7.2557,-.1542,.1992;6.5904,.1643,1.018;6.8569,1.1713,1.3695;6.8129,-.5515,1.8235;7.2569,-.0796,.1746;-.0008,-.4837,1.7046;-1.0616,-.561,2.319;1.0596,-.5619,2.3198;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361395875341</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000230100692 0.000039637486 0.002076608220 0.000379092458</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00012306"
                              y3="-0.2876401"
                              z3="0.24807822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67180096"
                              y3="0.24381193"
                              z3="-1.91480258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67355699"
                              y3="0.24327185"
                              z3="-1.91430106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36980843"
                              y3="0.42166375"
                              z3="-2.72917489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37230162"
                              y3="0.42055694"
                              z3="-2.72816314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125327"
                              y3="-0.15285137"
                              z3="-0.64876795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11201768"
                              y3="-0.15198548"
                              z3="-0.64960879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45715209"
                              y3="-0.06461121"
                              z3="-0.23186818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17222065"
                              y3="-1.24378395"
                              z3="0.0530267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07373738"
                              y3="1.19187448"
                              z3="-0.09766809">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50107972"
                              y3="-1.14348078"
                              z3="0.4683768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41319345"
                              y3="1.24776485"
                              z3="0.30585617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14408529"
                              y3="0.09372363"
                              z3="0.59568193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05636973"
                              y3="-2.06012757"
                              z3="0.69168193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89264867"
                              y3="2.22601577"
                              z3="0.41216155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45745862"
                              y3="-0.0666448"
                              z3="-0.23010016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17124103"
                              y3="-1.24610493"
                              z3="0.05540203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07479051"
                              y3="1.18966667"
                              z3="-0.0946974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49995863"
                              y3="-1.14674901"
                              z3="0.47243571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41349549"
                              y3="1.24459005"
                              z3="0.31042579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14359277"
                              y3="0.08974622"
                              z3="0.60049476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05405216"
                              y3="-2.06384833"
                              z3="0.69674394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89331737"
                              y3="2.22252681"
                              z3="0.41823169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49697085"
                              y3="-2.57999444"
                              z3="-0.09527618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30059663"
                              y3="2.45284999"
                              z3="-0.3682397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12535923"
                              y3="2.59467897"
                              z3="-1.446739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49873803"
                              y3="-2.57808518"
                              z3="-0.09754865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1106347"
                              y3="-2.70769677"
                              z3="-1.11968201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29887111"
                              y3="2.45464176"
                              z3="-0.37125713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30822389"
                              y3="2.41187687"
                              z3="0.10439125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83591922"
                              y3="3.33698243"
                              z3="0.00373072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1242461"
                              y3="2.59682213"
                              z3="-1.44980229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8384549"
                              y3="3.33499841"
                              z3="0.00609742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31019403"
                              y3="2.41084539"
                              z3="0.10804613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62939145"
                              y3="-2.63715805"
                              z3="0.583212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10827983"
                              y3="-2.70909138"
                              z3="-1.11727563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18635252"
                              y3="-3.40675096"
                              z3="0.12567896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18847803"
                              y3="-3.40439118"
                              z3="0.12392737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63093498"
                              y3="-2.63552649"
                              z3="0.58057508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5898579"
                              y3="0.16737567"
                              z3="1.01667173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.79175171"
                              y3="-0.49308777"
                              z3="1.87345228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8761697"
                              y3="1.19077797"
                              z3="1.29765657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25572224"
                              y3="-0.15207561"
                              z3="0.1985867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59026622"
                              y3="0.16431845"
                              z3="1.01818739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85634428"
                              y3="1.17086752"
                              z3="1.3710749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81323823"
                              y3="-0.55239538"
                              z3="1.82259393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25689502"
                              y3="-0.0779308"
                              z3="0.17443534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00074258"
                              y3="-0.4835365"
                              z3="1.70450133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06158225"
                              y3="-0.56087671"
                              z3="2.31891221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05959803"
                              y3="-0.56174041"
                              z3="2.31969613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2876,.2481;-.6718,.2438,-1.9148;.6736,.2433,-1.9143;-1.3698,.4217,-2.7292;1.3723,.4206,-2.7282;1.1125,-.1529,-.6488;-1.112,-.152,-.6496;-2.4572,-.0646,-.2319;-3.1722,-1.2438,.053;-3.0737,1.1919,-.0977;-4.5011,-1.1435,.4684;-4.4132,1.2478,.3059;-5.1441,.0937,.5957;-5.0564,-2.0601,.6917;-4.8926,2.226,.4122;2.4575,-.0666,-.2301;3.1712,-1.2461,.0554;3.0748,1.1897,-.0947;4.5,-1.1467,.4724;4.4135,1.2446,.3104;5.1436,.0897,.6005;5.0541,-2.0638,.6967;4.8933,2.2225,.4182;2.497,-2.58,-.0953;2.3006,2.4528,-.3682;2.1254,2.5947,-1.4467;-2.4987,-2.5781,-.0975;-2.1106,-2.7077,-1.1197;-2.2989,2.4546,-.3713;-1.3082,2.4119,.1044;-2.8359,3.337,.0037;-2.1242,2.5968,-1.4498;2.8385,3.335,.0061;1.3102,2.4108,.108;1.6294,-2.6372,.5832;2.1083,-2.7091,-1.1173;3.1864,-3.4068,.1257;-3.1885,-3.4044,.1239;-1.6309,-2.6355,.5806;-6.5899,.1674,1.0167;-6.7918,-.4931,1.8735;-6.8762,1.1908,1.2977;-7.2557,-.1521,.1986;6.5903,.1643,1.0182;6.8563,1.1709,1.3711;6.8132,-.5524,1.8226;7.2569,-.0779,.1744;-.0007,-.4835,1.7045;-1.0616,-.5609,2.3189;1.0596,-.5617,2.3197;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361395949382</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000088636265 0.000020164056 0.003496532147 0.000819298116</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="-0.00010971"
                              y3="-0.28717179"
                              z3="0.24819002">
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                              x3="-0.67182058"
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                              z3="-1.91477646">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67354006"
                              y3="0.24329408"
                              z3="-1.91430524">
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                        </atom>
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                              x3="-1.36984263"
                              y3="0.4215829"
                              z3="-2.72916682">
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                              x3="1.37227508"
                              y3="0.42041052"
                              z3="-2.72821206">
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                              x3="1.11252275"
                              y3="-0.15260626"
                              z3="-0.64870981">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11201052"
                              y3="-0.15167964"
                              z3="-0.64949889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45716705"
                              y3="-0.06450157"
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                        <atom elementType="C"
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                              x3="-3.17200841"
                              y3="-1.24375651"
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.07399336"
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                        </atom>
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                              id="a11"
                              x3="-4.50089477"
                              y3="-1.1436382"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4134466"
                              y3="1.24760065"
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14413059"
                              y3="0.09345305"
                              z3="0.59570927">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05599716"
                              y3="-2.06035629"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89307962"
                              y3="2.22577784"
                              z3="0.41190837">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45748016"
                              y3="-0.06658739"
                              z3="-0.23011871">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17105043"
                              y3="-1.24612663"
                              z3="0.05550885">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07503705"
                              y3="1.1896436"
                              z3="-0.09485949">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49979818"
                              y3="-1.14695924"
                              z3="0.47253919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41373319"
                              y3="1.24437562"
                              z3="0.31026522">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14363817"
                              y3="0.08942359"
                              z3="0.60046425">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05371185"
                              y3="-2.0641315"
                              z3="0.69698244">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89371897"
                              y3="2.22224013"
                              z3="0.41800513">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49652962"
                              y3="-2.57990977"
                              z3="-0.09495307">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30104198"
                              y3="2.45292778"
                              z3="-0.36850673">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12600552"
                              y3="2.59481358"
                              z3="-1.44700306">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49826728"
                              y3="-2.57795121"
                              z3="-0.09707305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10998728"
                              y3="-2.70759875"
                              z3="-1.11913165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29932807"
                              y3="2.4547527"
                              z3="-0.3715727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30867234"
                              y3="2.4122176"
                              z3="0.10408243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83652007"
                              y3="3.33706381"
                              z3="0.00327385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12472116"
                              y3="2.5967957"
                              z3="-1.45013877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83894749"
                              y3="3.33498404"
                              z3="0.00590648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31057945"
                              y3="2.41106622"
                              z3="0.10761644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6290132"
                              y3="-2.63682877"
                              z3="0.58362582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10771039"
                              y3="-2.70904807"
                              z3="-1.11688849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18577185"
                              y3="-3.40677144"
                              z3="0.12603026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18788361"
                              y3="-3.40435992"
                              z3="0.12439786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63054826"
                              y3="-2.6351516"
                              z3="0.58117695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.58998113"
                              y3="0.16695615"
                              z3="1.01645956">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.79278407"
                              y3="-0.49620483"
                              z3="1.87086315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8755021"
                              y3="1.18960904"
                              z3="1.30076431">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25583213"
                              y3="-0.14907082"
                              z3="0.19708236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59035071"
                              y3="0.16390735"
                              z3="1.01803726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85549184"
                              y3="1.16940611"
                              z3="1.3745647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81426822"
                              y3="-0.55551967"
                              z3="1.8196933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25702123"
                              y3="-0.07443427"
                              z3="0.17321621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0007013"
                              y3="-0.48275246"
                              z3="1.7046552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06153576"
                              y3="-0.55996644"
                              z3="2.31909168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05965776"
                              y3="-0.56090807"
                              z3="2.3198216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2872,.2482;-.6718,.2439,-1.9148;.6735,.2433,-1.9143;-1.3698,.4216,-2.7292;1.3723,.4204,-2.7282;1.1125,-.1526,-.6487;-1.112,-.1517,-.6495;-2.4572,-.0645,-.2318;-3.172,-1.2438,.0533;-3.074,1.1919,-.0978;-4.5009,-1.1436,.4686;-4.4134,1.2476,.3057;-5.1441,.0935,.5957;-5.056,-2.0604,.6921;-4.8931,2.2258,.4119;2.4575,-.0666,-.2301;3.1711,-1.2461,.0555;3.075,1.1896,-.0949;4.4998,-1.147,.4725;4.4137,1.2444,.3103;5.1436,.0894,.6005;5.0537,-2.0641,.697;4.8937,2.2222,.418;2.4965,-2.5799,-.095;2.301,2.4529,-.3685;2.126,2.5948,-1.447;-2.4983,-2.578,-.0971;-2.11,-2.7076,-1.1191;-2.2993,2.4548,-.3716;-1.3087,2.4122,.1041;-2.8365,3.3371,.0033;-2.1247,2.5968,-1.4501;2.8389,3.335,.0059;1.3106,2.4111,.1076;1.629,-2.6368,.5836;2.1077,-2.709,-1.1169;3.1858,-3.4068,.126;-3.1879,-3.4044,.1244;-1.6305,-2.6352,.5812;-6.59,.167,1.0165;-6.7928,-.4962,1.8709;-6.8755,1.1896,1.3008;-7.2558,-.1491,.1971;6.5904,.1639,1.018;6.8555,1.1694,1.3746;6.8143,-.5555,1.8197;7.257,-.0744,.1732;-.0007,-.4828,1.7047;-1.0615,-.56,2.3191;1.0597,-.5609,2.3198;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396005908</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000058353503 0.000011791323 0.005013259848 0.001175829152</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000308464771 0.000205643180</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="-0.00009527"
                              y3="-0.28658499"
                              z3="0.24842926">
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                              x3="-0.67183044"
                              y3="0.24408494"
                              z3="-1.91461657">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6735336"
                              y3="0.24352746"
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3698621"
                              y3="0.42164683"
                              z3="-2.72903503">
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                              x3="1.37225859"
                              y3="0.42049957"
                              z3="-2.72811294">
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                              x3="1.11251753"
                              y3="-0.15221176"
                              z3="-0.64851648">
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                        <atom elementType="N"
                              id="a7"
                              x3="-1.11199369"
                              y3="-0.15131513"
                              z3="-0.64927976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-2.45719033"
                              y3="-0.06441337"
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                        </atom>
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                              x3="-3.17173737"
                              y3="-1.24376922"
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                              id="a10"
                              x3="-3.07434307"
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                              id="a11"
                              x3="-4.50068853"
                              y3="-1.14388149"
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                        <atom elementType="C"
                              id="a12"
                              x3="-4.41381182"
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                        </atom>
                        <atom elementType="C"
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                              x3="-5.14424471"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05554853"
                              y3="-2.06068897"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89368319"
                              y3="2.22543072"
                              z3="0.41147133">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45751957"
                              y3="-0.06647185"
                              z3="-0.23003731">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17080629"
                              y3="-1.24611695"
                              z3="0.05575304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.0753959"
                              y3="1.18965487"
                              z3="-0.09503476">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49962266"
                              y3="-1.14719025"
                              z3="0.47270002">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41410934"
                              y3="1.244141"
                              z3="0.30999682">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14376676"
                              y3="0.08903878"
                              z3="0.600348">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05331082"
                              y3="-2.06445879"
                              z3="0.69730018">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89433531"
                              y3="2.22190999"
                              z3="0.41756897">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49595031"
                              y3="-2.57976358"
                              z3="-0.09437749">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30160185"
                              y3="2.45303964"
                              z3="-0.36880678">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12601602"
                              y3="2.59450273"
                              z3="-1.4472926">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49765138"
                              y3="-2.57783378"
                              z3="-0.09629136">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10895858"
                              y3="-2.70752088"
                              z3="-1.1181943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29991718"
                              y3="2.45484907"
                              z3="-0.37193599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3092608"
                              y3="2.41258833"
                              z3="0.10375319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83730428"
                              y3="3.33712205"
                              z3="0.00272635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12528724"
                              y3="2.59672425"
                              z3="-1.45052613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83992781"
                              y3="3.33511508"
                              z3="0.00499209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31134733"
                              y3="2.41160535"
                              z3="0.10783728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62860953"
                              y3="-2.63640508"
                              z3="0.5844441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10680406"
                              y3="-2.70891007"
                              z3="-1.11618046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18505885"
                              y3="-3.40676819"
                              z3="0.12650233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1871622"
                              y3="-3.40437457"
                              z3="0.12504828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63014876"
                              y3="-2.63473899"
                              z3="0.58226842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5902608"
                              y3="0.16641129"
                              z3="1.01587192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.79461339"
                              y3="-0.50112689"
                              z3="1.8664904">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8744654"
                              y3="1.18798439"
                              z3="1.30549142">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25608101"
                              y3="-0.14405756"
                              z3="0.19425925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.590594"
                              y3="0.16334139"
                              z3="1.01756994">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.8546961"
                              y3="1.16744938"
                              z3="1.37858495">
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                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81575918"
                              y3="-0.55951963"
                              z3="1.81567856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25718675"
                              y3="-0.07015533"
                              z3="0.17137257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00066671"
                              y3="-0.48180171"
                              z3="1.70494014">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06150155"
                              y3="-0.55893769"
                              z3="2.31938591">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05970975"
                              y3="-0.5598565"
                              z3="2.3200832">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2866,.2484;-.6718,.2441,-1.9146;.6735,.2435,-1.9142;-1.3699,.4216,-2.729;1.3723,.4205,-2.7281;1.1125,-.1522,-.6485;-1.112,-.1513,-.6493;-2.4572,-.0644,-.2317;-3.1717,-1.2438,.0536;-3.0743,1.1919,-.098;-4.5007,-1.1439,.4689;-4.4138,1.2473,.3055;-5.1442,.0931,.5957;-5.0555,-2.0607,.6926;-4.8937,2.2254,.4115;2.4575,-.0665,-.23;3.1708,-1.2461,.0558;3.0754,1.1897,-.095;4.4996,-1.1472,.4727;4.4141,1.2441,.31;5.1438,.089,.6003;5.0533,-2.0645,.6973;4.8943,2.2219,.4176;2.496,-2.5798,-.0944;2.3016,2.453,-.3688;2.126,2.5945,-1.4473;-2.4977,-2.5778,-.0963;-2.109,-2.7075,-1.1182;-2.2999,2.4548,-.3719;-1.3093,2.4126,.1038;-2.8373,3.3371,.0027;-2.1253,2.5967,-1.4505;2.8399,3.3351,.005;1.3113,2.4116,.1078;1.6286,-2.6364,.5844;2.1068,-2.7089,-1.1162;3.1851,-3.4068,.1265;-3.1872,-3.4044,.125;-1.6301,-2.6347,.5823;-6.5903,.1664,1.0159;-6.7946,-.5011,1.8665;-6.8745,1.188,1.3055;-7.2561,-.1441,.1943;6.5906,.1633,1.0176;6.8547,1.1674,1.3786;6.8158,-.5595,1.8157;7.2572,-.0702,.1714;-.0007,-.4818,1.7049;-1.0615,-.5589,2.3194;1.0597,-.5599,2.3201;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396063176</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000122214420 0.000014282069 0.007345566739 0.001700180593</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00008219"
                              y3="-0.2858012"
                              z3="0.24877653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67183984"
                              y3="0.24423668"
                              z3="-1.91441054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67352721"
                              y3="0.2436981"
                              z3="-1.91396694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.369882"
                              y3="0.42156663"
                              z3="-2.7288734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37224591"
                              y3="0.42044574"
                              z3="-2.72797891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250883"
                              y3="-0.1517251"
                              z3="-0.64822912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11197526"
                              y3="-0.15086079"
                              z3="-0.64896852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45722499"
                              y3="-0.06429126"
                              z3="-0.23150833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17139363"
                              y3="-1.24376824"
                              z3="0.0541493">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07480591"
                              y3="1.19187586"
                              z3="-0.0982387">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.5004323"
                              y3="-1.14416774"
                              z3="0.469299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41430077"
                              y3="1.24703618"
                              z3="0.30507728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14440987"
                              y3="0.09258017"
                              z3="0.59554908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05498046"
                              y3="-2.06108541"
                              z3="0.69332115">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89448477"
                              y3="2.225004"
                              z3="0.410797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45756945"
                              y3="-0.06633478"
                              z3="-0.22989913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17047919"
                              y3="-1.24611339"
                              z3="0.05612799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07586904"
                              y3="1.18965802"
                              z3="-0.09523321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49938875"
                              y3="-1.14750429"
                              z3="0.47296025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41460012"
                              y3="1.24381756"
                              z3="0.30967785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14393902"
                              y3="0.08851724"
                              z3="0.60021914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05276928"
                              y3="-2.06490063"
                              z3="0.69778986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89513679"
                              y3="2.22146097"
                              z3="0.41704225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49517796"
                              y3="-2.57958554"
                              z3="-0.09350975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3023761"
                              y3="2.45319755"
                              z3="-0.36916537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12661794"
                              y3="2.59445388"
                              z3="-1.44764231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.4968627"
                              y3="-2.57767136"
                              z3="-0.09517987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10766183"
                              y3="-2.70746066"
                              z3="-1.11687881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30071026"
                              y3="2.45498429"
                              z3="-0.37249152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30995401"
                              y3="2.41301386"
                              z3="0.10301007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83823544"
                              y3="3.33718165"
                              z3="0.00213959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12631879"
                              y3="2.59676382"
                              z3="-1.45112889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84101577"
                              y3="3.3352039"
                              z3="0.00431523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31220207"
                              y3="2.41216093"
                              z3="0.10767739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62811618"
                              y3="-2.63586858"
                              z3="0.58569597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10552613"
                              y3="-2.70875597"
                              z3="-1.11510694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18413323"
                              y3="-3.40676318"
                              z3="0.12719007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18623028"
                              y3="-3.40436641"
                              z3="0.12604184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62962896"
                              y3="-2.6341687"
                              z3="0.58376551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59064867"
                              y3="0.16572499"
                              z3="1.01503813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.79706127"
                              y3="-0.50738553"
                              z3="1.86071011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8732275"
                              y3="1.18580307"
                              z3="1.31144896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25631903"
                              y3="-0.13762776"
                              z3="0.19061374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5909564"
                              y3="0.16260785"
                              z3="1.01681971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85328242"
                              y3="1.16454583"
                              z3="1.3853632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81833885"
                              y3="-0.566076"
                              z3="1.80908261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25735918"
                              y3="-0.06280976"
                              z3="0.16811476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00063185"
                              y3="-0.48048548"
                              z3="1.70535626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06146888"
                              y3="-0.55749235"
                              z3="2.31981439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05976524"
                              y3="-0.55838532"
                              z3="2.32047783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2858,.2488;-.6718,.2442,-1.9144;.6735,.2437,-1.914;-1.3699,.4216,-2.7289;1.3722,.4204,-2.728;1.1125,-.1517,-.6482;-1.112,-.1509,-.649;-2.4572,-.0643,-.2315;-3.1714,-1.2438,.0541;-3.0748,1.1919,-.0982;-4.5004,-1.1442,.4693;-4.4143,1.247,.3051;-5.1444,.0926,.5955;-5.055,-2.0611,.6933;-4.8945,2.225,.4108;2.4576,-.0663,-.2299;3.1705,-1.2461,.0561;3.0759,1.1897,-.0952;4.4994,-1.1475,.473;4.4146,1.2438,.3097;5.1439,.0885,.6002;5.0528,-2.0649,.6978;4.8951,2.2215,.417;2.4952,-2.5796,-.0935;2.3024,2.4532,-.3692;2.1266,2.5945,-1.4476;-2.4969,-2.5777,-.0952;-2.1077,-2.7075,-1.1169;-2.3007,2.455,-.3725;-1.31,2.413,.103;-2.8382,3.3372,.0021;-2.1263,2.5968,-1.4511;2.841,3.3352,.0043;1.3122,2.4122,.1077;1.6281,-2.6359,.5857;2.1055,-2.7088,-1.1151;3.1841,-3.4068,.1272;-3.1862,-3.4044,.126;-1.6296,-2.6342,.5838;-6.5906,.1657,1.015;-6.7971,-.5074,1.8607;-6.8732,1.1858,1.3114;-7.2563,-.1376,.1906;6.591,.1626,1.0168;6.8533,1.1645,1.3854;6.8183,-.5661,1.8091;7.2574,-.0628,.1681;-.0006,-.4805,1.7054;-1.0615,-.5575,2.3198;1.0598,-.5584,2.3205;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396100699</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000075714936 0.000017583765 0.004667999404 0.001192187683</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00007301"
                              y3="-0.2845102"
                              z3="0.24931517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67183993"
                              y3="0.24507923"
                              z3="-1.91396949">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67353054"
                              y3="0.2445879"
                              z3="-1.91352654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36988903"
                              y3="0.42224232"
                              z3="-2.72846833">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37225036"
                              y3="0.42119683"
                              z3="-2.72757642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1124939"
                              y3="-0.15066427"
                              z3="-0.64773575">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11194628"
                              y3="-0.14987668"
                              z3="-0.64846869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4572909"
                              y3="-0.0639593"
                              z3="-0.23123422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17085685"
                              y3="-1.24373628"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07560217"
                              y3="1.19192792"
                              z3="-0.09847145">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50005586"
                              y3="-1.14472806"
                              z3="0.469503">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41520695"
                              y3="1.24647738"
                              z3="0.30452813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14475968"
                              y3="0.09168733"
                              z3="0.59517339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0541324"
                              y3="-2.06188384"
                              z3="0.6937217">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8959518"
                              y3="2.22421654"
                              z3="0.40987296">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45764747"
                              y3="-0.0659313"
                              z3="-0.22962605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.16998168"
                              y3="-1.24603077"
                              z3="0.05645474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07664507"
                              y3="1.18977426"
                              z3="-0.0953023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49905416"
                              y3="-1.14804536"
                              z3="0.47296014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41549407"
                              y3="1.2433003"
                              z3="0.30927203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14430129"
                              y3="0.0876386"
                              z3="0.59981139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05199575"
                              y3="-2.06569903"
                              z3="0.69782231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89657815"
                              y3="2.22070818"
                              z3="0.41636802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49393174"
                              y3="-2.57916703"
                              z3="-0.09273471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30367785"
                              y3="2.45364607"
                              z3="-0.36923187">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12778019"
                              y3="2.59487245"
                              z3="-1.44769283">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.4955592"
                              y3="-2.57731745"
                              z3="-0.09403412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10547506"
                              y3="-2.70698688"
                              z3="-1.11541913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30209482"
                              y3="2.45536157"
                              z3="-0.37293558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31113228"
                              y3="2.41376113"
                              z3="0.10216533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83983827"
                              y3="3.33732601"
                              z3="0.00192302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12818162"
                              y3="2.59727518"
                              z3="-1.45163271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84278509"
                              y3="3.33543727"
                              z3="0.00406323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31356064"
                              y3="2.41311412"
                              z3="0.10778611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62726361"
                              y3="-2.63498584"
                              z3="0.58700351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10354945"
                              y3="-2.70813827"
                              z3="-1.11406331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18259504"
                              y3="-3.40669736"
                              z3="0.12755168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18468148"
                              y3="-3.40434502"
                              z3="0.12674637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62879203"
                              y3="-2.63329805"
                              z3="0.58556374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59123423"
                              y3="0.16421096"
                              z3="1.0139663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.79869297"
                              y3="-0.51205353"
                              z3="1.85666859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.87336235"
                              y3="1.18320905"
                              z3="1.31416434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25655554"
                              y3="-0.13531428"
                              z3="0.18796955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59153134"
                              y3="0.16100686"
                              z3="1.01581027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85374572"
                              y3="1.16171519"
                              z3="1.38735327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81961933"
                              y3="-0.57007103"
                              z3="1.80541204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25756116"
                              y3="-0.06138633"
                              z3="0.16615225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00060508"
                              y3="-0.47870443"
                              z3="1.70595669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06144788"
                              y3="-0.55566796"
                              z3="2.320409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05981363"
                              y3="-0.55649076"
                              z3="2.32104407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2845,.2493;-.6718,.2451,-1.914;.6735,.2446,-1.9135;-1.3699,.4222,-2.7285;1.3723,.4212,-2.7276;1.1125,-.1507,-.6477;-1.1119,-.1499,-.6485;-2.4573,-.064,-.2312;-3.1709,-1.2437,.0547;-3.0756,1.1919,-.0985;-4.5001,-1.1447,.4695;-4.4152,1.2465,.3045;-5.1448,.0917,.5952;-5.0541,-2.0619,.6937;-4.896,2.2242,.4099;2.4576,-.0659,-.2296;3.17,-1.246,.0565;3.0766,1.1898,-.0953;4.4991,-1.148,.473;4.4155,1.2433,.3093;5.1443,.0876,.5998;5.052,-2.0657,.6978;4.8966,2.2207,.4164;2.4939,-2.5792,-.0927;2.3037,2.4536,-.3692;2.1278,2.5949,-1.4477;-2.4956,-2.5773,-.094;-2.1055,-2.707,-1.1154;-2.3021,2.4554,-.3729;-1.3111,2.4138,.1022;-2.8398,3.3373,.0019;-2.1282,2.5973,-1.4516;2.8428,3.3354,.0041;1.3136,2.4131,.1078;1.6273,-2.635,.587;2.1035,-2.7081,-1.1141;3.1826,-3.4067,.1276;-3.1847,-3.4043,.1267;-1.6288,-2.6333,.5856;-6.5912,.1642,1.014;-6.7987,-.5121,1.8567;-6.8734,1.1832,1.3142;-7.2566,-.1353,.188;6.5915,.161,1.0158;6.8537,1.1617,1.3874;6.8196,-.5701,1.8054;7.2576,-.0614,.1662;-.0006,-.4787,1.706;-1.0614,-.5557,2.3204;1.0598,-.5565,2.321;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396092665</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000087985424 0.000020883855 0.004668328300 0.000820162492</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">129</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              x3="-0.00006891"
                              y3="-0.28492161"
                              z3="0.24923287">
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                              x3="-0.6718648"
                              y3="0.24454156"
                              z3="-1.91407679">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67350384"
                              y3="0.24401722"
                              z3="-1.91365388">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3699222"
                              y3="0.42167783"
                              z3="-2.72857016">
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                        </atom>
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                              x3="1.3722115"
                              y3="0.42058981"
                              z3="-2.7277155">
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                        <atom elementType="N"
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                              x3="1.11249176"
                              y3="-0.15114813"
                              z3="-0.64784225">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11196427"
                              y3="-0.150309"
                              z3="-0.64854233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45727606"
                              y3="-0.06414348"
                              z3="-0.23124057">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.17100916"
                              y3="-1.24377385"
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.07536601"
                              y3="1.19186079"
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                        </atom>
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                              id="a11"
                              x3="-4.50016842"
                              y3="-1.1445308"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41491083"
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                              z3="0.30464738">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14465142"
                              y3="0.09198342"
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                        </atom>
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                              id="a14"
                              x3="-5.05436074"
                              y3="-2.06158672"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89547065"
                              y3="2.22447137"
                              z3="0.41003665">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45762514"
                              y3="-0.06616171"
                              z3="-0.22970101">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17013726"
                              y3="-1.24610922"
                              z3="0.05649656">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07640756"
                              y3="1.18966533"
                              z3="-0.09540864">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49917928"
                              y3="-1.14787819"
                              z3="0.47308539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41520075"
                              y3="1.2434377"
                              z3="0.30925974">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14420004"
                              y3="0.08791287"
                              z3="0.59990775">
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                        </atom>
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                              id="a22"
                              x3="5.05224286"
                              y3="-2.06542734"
                              z3="0.69806426">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89610155"
                              y3="2.22093415"
                              z3="0.41636603">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49432374"
                              y3="-2.5793745"
                              z3="-0.09262582">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30327334"
                              y3="2.45340202"
                              z3="-0.36946627">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12774384"
                              y3="2.59471357"
                              z3="-1.44796783">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49594513"
                              y3="-2.57747581"
                              z3="-0.09390221">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10607701"
                              y3="-2.70732702"
                              z3="-1.1153405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30165169"
                              y3="2.45515378"
                              z3="-0.37296105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31084039"
                              y3="2.41354494"
                              z3="0.10246625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8394136"
                              y3="3.33725501"
                              z3="0.00156348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12738788"
                              y3="2.59681752"
                              z3="-1.45163742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84207962"
                              y3="3.33526382"
                              z3="0.00409341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31301111"
                              y3="2.41262772"
                              z3="0.10720686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62753495"
                              y3="-2.63523659"
                              z3="0.58696174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10416295"
                              y3="-2.70857074"
                              z3="-1.11402047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.183084"
                              y3="-3.40675672"
                              z3="0.12791378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18515455"
                              y3="-3.40436642"
                              z3="0.12709382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62907233"
                              y3="-2.63352431"
                              z3="0.58554877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59116204"
                              y3="0.16487138"
                              z3="1.01395987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.79987221"
                              y3="-0.51433302"
                              z3="1.85416303">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.87200534"
                              y3="1.18329"
                              z3="1.3178082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2566007"
                              y3="-0.13064596"
                              z3="0.1864183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59141597"
                              y3="0.16172268"
                              z3="1.01586529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85247269"
                              y3="1.16170521"
                              z3="1.39044302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.820571"
                              y3="-0.57151208"
                              z3="1.80322334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25753851"
                              y3="-0.05714817"
                              z3="0.16526776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00058546"
                              y3="-0.47904606"
                              z3="1.70588501">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06142045"
                              y3="-0.55592218"
                              z3="2.32036433">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05983855"
                              y3="-0.55679496"
                              z3="2.32097524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2849,.2492;-.6719,.2445,-1.9141;.6735,.244,-1.9137;-1.3699,.4217,-2.7286;1.3722,.4206,-2.7277;1.1125,-.1511,-.6478;-1.112,-.1503,-.6485;-2.4573,-.0641,-.2312;-3.171,-1.2438,.0548;-3.0754,1.1919,-.0985;-4.5002,-1.1445,.4697;-4.4149,1.2466,.3046;-5.1447,.092,.5954;-5.0544,-2.0616,.694;-4.8955,2.2245,.41;2.4576,-.0662,-.2297;3.1701,-1.2461,.0565;3.0764,1.1897,-.0954;4.4992,-1.1479,.4731;4.4152,1.2434,.3093;5.1442,.0879,.5999;5.0522,-2.0654,.6981;4.8961,2.2209,.4164;2.4943,-2.5794,-.0926;2.3033,2.4534,-.3695;2.1277,2.5947,-1.448;-2.4959,-2.5775,-.0939;-2.1061,-2.7073,-1.1153;-2.3017,2.4552,-.373;-1.3108,2.4135,.1025;-2.8394,3.3373,.0016;-2.1274,2.5968,-1.4516;2.8421,3.3353,.0041;1.313,2.4126,.1072;1.6275,-2.6352,.587;2.1042,-2.7086,-1.114;3.1831,-3.4068,.1279;-3.1852,-3.4044,.1271;-1.6291,-2.6335,.5855;-6.5912,.1649,1.014;-6.7999,-.5143,1.8542;-6.872,1.1833,1.3178;-7.2566,-.1306,.1864;6.5914,.1617,1.0159;6.8525,1.1617,1.3904;6.8206,-.5715,1.8032;7.2575,-.0571,.1653;-.0006,-.479,1.7059;-1.0614,-.5559,2.3204;1.0598,-.5568,2.321;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396123065</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000091975660 0.000017691849 0.001611520834 0.000401246227</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">130</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00008004"
                              y3="-0.28538304"
                              z3="0.24913121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67185705"
                              y3="0.24424575"
                              z3="-1.91414885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67350942"
                              y3="0.2437188"
                              z3="-1.91371102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36990583"
                              y3="0.42144425"
                              z3="-2.72863303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37222342"
                              y3="0.42035729"
                              z3="-2.72774849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1124957"
                              y3="-0.15150787"
                              z3="-0.64791529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1119759"
                              y3="-0.15066915"
                              z3="-0.64864283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45726138"
                              y3="-0.0642701"
                              z3="-0.23128599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17121652"
                              y3="-1.24378911"
                              z3="0.05461729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07510029"
                              y3="1.19183486"
                              z3="-0.09836571">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50034106"
                              y3="-1.14433222"
                              z3="0.46960622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41462523"
                              y3="1.24684234"
                              z3="0.30478384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14457788"
                              y3="0.09229751"
                              z3="0.59541511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05471106"
                              y3="-2.06130129"
                              z3="0.69384465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8949946"
                              y3="2.22474648"
                              z3="0.41026462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45760037"
                              y3="-0.06629138"
                              z3="-0.22970827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17033118"
                              y3="-1.24612618"
                              z3="0.05642653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07613881"
                              y3="1.18963723"
                              z3="-0.09530855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49934078"
                              y3="-1.14767494"
                              z3="0.47304855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41491653"
                              y3="1.24363381"
                              z3="0.30939464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14412652"
                              y3="0.08823406"
                              z3="0.59997363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.0525787"
                              y3="-2.06513449"
                              z3="0.69796261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89563164"
                              y3="2.22121291"
                              z3="0.41656505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49478301"
                              y3="-2.57951158"
                              z3="-0.09284503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30279828"
                              y3="2.45325398"
                              z3="-0.36931901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12724302"
                              y3="2.59456803"
                              z3="-1.4478195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.496419"
                              y3="-2.57760597"
                              z3="-0.09422207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1068306"
                              y3="-2.70751426"
                              z3="-1.1157566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30116751"
                              y3="2.45500994"
                              z3="-0.37277591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31042077"
                              y3="2.41324735"
                              z3="0.10277525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83883775"
                              y3="3.3371908"
                              z3="0.00169952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12675263"
                              y3="2.59665135"
                              z3="-1.45143268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84146475"
                              y3="3.33519872"
                              z3="0.00426701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31254587"
                              y3="2.41229699"
                              z3="0.10736076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62782443"
                              y3="-2.63551712"
                              z3="0.58651704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10492855"
                              y3="-2.70880902"
                              z3="-1.11435188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18363705"
                              y3="-3.40676363"
                              z3="0.12789389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18572211"
                              y3="-3.40437593"
                              z3="0.12692048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62940288"
                              y3="-2.63382692"
                              z3="0.58502487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59103298"
                              y3="0.1654101"
                              z3="1.01414971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.79946225"
                              y3="-0.5127215"
                              z3="1.85522764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.87205464"
                              y3="1.1841052"
                              z3="1.3167441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25651497"
                              y3="-0.13130441"
                              z3="0.18715522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59130881"
                              y3="0.16227507"
                              z3="1.01600017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.8525256"
                              y3="1.16264782"
                              z3="1.38937765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82024601"
                              y3="-0.57002076"
                              z3="1.80426971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25745817"
                              y3="-0.05777461"
                              z3="0.16576065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00061296"
                              y3="-0.47968648"
                              z3="1.70576058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06144951"
                              y3="-0.55660098"
                              z3="2.32023288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05980034"
                              y3="-0.55746432"
                              z3="2.32087139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2854,.2491;-.6719,.2442,-1.9141;.6735,.2437,-1.9137;-1.3699,.4214,-2.7286;1.3722,.4204,-2.7277;1.1125,-.1515,-.6479;-1.112,-.1507,-.6486;-2.4573,-.0643,-.2313;-3.1712,-1.2438,.0546;-3.0751,1.1918,-.0984;-4.5003,-1.1443,.4696;-4.4146,1.2468,.3048;-5.1446,.0923,.5954;-5.0547,-2.0613,.6938;-4.895,2.2247,.4103;2.4576,-.0663,-.2297;3.1703,-1.2461,.0564;3.0761,1.1896,-.0953;4.4993,-1.1477,.473;4.4149,1.2436,.3094;5.1441,.0882,.6;5.0526,-2.0651,.698;4.8956,2.2212,.4166;2.4948,-2.5795,-.0928;2.3028,2.4533,-.3693;2.1272,2.5946,-1.4478;-2.4964,-2.5776,-.0942;-2.1068,-2.7075,-1.1158;-2.3012,2.455,-.3728;-1.3104,2.4132,.1028;-2.8388,3.3372,.0017;-2.1268,2.5967,-1.4514;2.8415,3.3352,.0043;1.3125,2.4123,.1074;1.6278,-2.6355,.5865;2.1049,-2.7088,-1.1144;3.1836,-3.4068,.1279;-3.1857,-3.4044,.1269;-1.6294,-2.6338,.585;-6.591,.1654,1.0141;-6.7995,-.5127,1.8552;-6.8721,1.1841,1.3167;-7.2565,-.1313,.1872;6.5913,.1623,1.016;6.8525,1.1626,1.3894;6.8202,-.57,1.8043;7.2575,-.0578,.1658;-.0006,-.4797,1.7058;-1.0614,-.5566,2.3202;1.0598,-.5575,2.3209;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396138915</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000051669875 0.000009166409 0.004079467423 0.000716212985</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000348365462 0.000232243642</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">131</scalar>
               <module cmlx:templateRef="molecule">
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                     <atomArray>
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                              id="a1"
                              x3="-0.00009152"
                              y3="-0.28584616"
                              z3="0.24913502">
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                        </atom>
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                              id="a2"
                              x3="-0.6718477"
                              y3="0.24367636"
                              z3="-1.91418343">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67351685"
                              y3="0.24316533"
                              z3="-1.91372471">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36988703"
                              y3="0.42082975"
                              z3="-2.72868267">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3722383"
                              y3="0.41977413"
                              z3="-2.72775835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249973"
                              y3="-0.15196205"
                              z3="-0.64789496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198579"
                              y3="-0.15115779"
                              z3="-0.64866041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45725102"
                              y3="-0.06448388"
                              z3="-0.23127523">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17142061"
                              y3="-1.24384112"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.0748393"
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                              z3="-0.09835186">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50052653"
                              y3="-1.14411523"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41432707"
                              y3="1.24703457"
                              z3="0.30483147">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14451571"
                              y3="0.09263199"
                              z3="0.59548292">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05505647"
                              y3="-2.06097155"
                              z3="0.69399881">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89449318"
                              y3="2.22503588"
                              z3="0.41032966">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45758224"
                              y3="-0.06648594"
                              z3="-0.22964912">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17052548"
                              y3="-1.24616403"
                              z3="0.05653116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07588206"
                              y3="1.18957413"
                              z3="-0.09526189">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4995274"
                              y3="-1.14744961"
                              z3="0.47315917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41463234"
                              y3="1.24383624"
                              z3="0.30944552">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14407792"
                              y3="0.08857433"
                              z3="0.60003236">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05292945"
                              y3="-2.06480036"
                              z3="0.69810713">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89515861"
                              y3="2.22150962"
                              z3="0.41660397">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49524275"
                              y3="-2.57968987"
                              z3="-0.09270989">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30229818"
                              y3="2.4530322"
                              z3="-0.36929682">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1264539"
                              y3="2.59412705"
                              z3="-1.44778445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49689303"
                              y3="-2.57779933"
                              z3="-0.0941231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10754755"
                              y3="-2.70791239"
                              z3="-1.11572127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30066177"
                              y3="2.45477259"
                              z3="-0.37277794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.309973"
                              y3="2.41287029"
                              z3="0.1028776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83821099"
                              y3="3.33707097"
                              z3="0.00159107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12611884"
                              y3="2.59630813"
                              z3="-1.45142551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84092933"
                              y3="3.33512665"
                              z3="0.00401346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31216625"
                              y3="2.41200243"
                              z3="0.1076382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6281512"
                              y3="-2.63577511"
                              z3="0.58648075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10563698"
                              y3="-2.70919861"
                              z3="-1.11429276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18420754"
                              y3="-3.4067847"
                              z3="0.12827538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18630461"
                              y3="-3.40441209"
                              z3="0.12725494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62975795"
                              y3="-2.63410791"
                              z3="0.58496015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59101253"
                              y3="0.1661366"
                              z3="1.01399173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.8005627"
                              y3="-0.51427326"
                              z3="1.85291632">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.87097314"
                              y3="1.18424038"
                              z3="1.31951707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25651353"
                              y3="-0.12722494"
                              z3="0.18585042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59130512"
                              y3="0.16301085"
                              z3="1.01581989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85162531"
                              y3="1.16270897"
                              z3="1.39169097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82132561"
                              y3="-0.57113017"
                              z3="1.80208065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25734713"
                              y3="-0.05405286"
                              z3="0.16472486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00064131"
                              y3="-0.48015492"
                              z3="1.70576455">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06148183"
                              y3="-0.55705475"
                              z3="2.32023306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05976458"
                              y3="-0.55787232"
                              z3="2.32090236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2858,.2491;-.6718,.2437,-1.9142;.6735,.2432,-1.9137;-1.3699,.4208,-2.7287;1.3722,.4198,-2.7278;1.1125,-.152,-.6479;-1.112,-.1512,-.6487;-2.4573,-.0645,-.2313;-3.1714,-1.2438,.0547;-3.0748,1.1918,-.0984;-4.5005,-1.1441,.4697;-4.4143,1.247,.3048;-5.1445,.0926,.5955;-5.0551,-2.061,.694;-4.8945,2.225,.4103;2.4576,-.0665,-.2296;3.1705,-1.2462,.0565;3.0759,1.1896,-.0953;4.4995,-1.1474,.4732;4.4146,1.2438,.3094;5.1441,.0886,.6;5.0529,-2.0648,.6981;4.8952,2.2215,.4166;2.4952,-2.5797,-.0927;2.3023,2.453,-.3693;2.1265,2.5941,-1.4478;-2.4969,-2.5778,-.0941;-2.1075,-2.7079,-1.1157;-2.3007,2.4548,-.3728;-1.31,2.4129,.1029;-2.8382,3.3371,.0016;-2.1261,2.5963,-1.4514;2.8409,3.3351,.004;1.3122,2.412,.1076;1.6282,-2.6358,.5865;2.1056,-2.7092,-1.1143;3.1842,-3.4068,.1283;-3.1863,-3.4044,.1273;-1.6298,-2.6341,.585;-6.591,.1661,1.014;-6.8006,-.5143,1.8529;-6.871,1.1842,1.3195;-7.2565,-.1272,.1859;6.5913,.163,1.0158;6.8516,1.1627,1.3917;6.8213,-.5711,1.8021;7.2573,-.0541,.1647;-.0006,-.4802,1.7058;-1.0615,-.5571,2.3202;1.0598,-.5579,2.3209;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396150543</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000022846536 0.000004640069 0.003153070084 0.000526996433</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000787865594 0.000525243729</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">132</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00008618"
                              y3="-0.28601627"
                              z3="0.24909361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67185887"
                              y3="0.24334985"
                              z3="-1.91426043">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67350633"
                              y3="0.24282184"
                              z3="-1.91381793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36990507"
                              y3="0.4204283"
                              z3="-2.7287719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37222176"
                              y3="0.41934495"
                              z3="-2.72787733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249903"
                              y3="-0.15219414"
                              z3="-0.64795703">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198862"
                              y3="-0.15135399"
                              z3="-0.64869336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45724368"
                              y3="-0.06457504"
                              z3="-0.23128422">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17148738"
                              y3="-1.24386242"
                              z3="0.05472033">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07472829"
                              y3="1.19172367"
                              z3="-0.09834411">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50057351"
                              y3="-1.14402593"
                              z3="0.46981933">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4141786"
                              y3="1.24711587"
                              z3="0.30491166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14445373"
                              y3="0.09276631"
                              z3="0.59561019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05515184"
                              y3="-2.06083652"
                              z3="0.69417973">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89425643"
                              y3="2.22515797"
                              z3="0.41044543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45757325"
                              y3="-0.06659483"
                              z3="-0.22969902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17059235"
                              y3="-1.24619473"
                              z3="0.05657502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07577194"
                              y3="1.18952789"
                              z3="-0.09535162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49957589"
                              y3="-1.14735579"
                              z3="0.47326462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41448766"
                              y3="1.24391497"
                              z3="0.30942224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14401738"
                              y3="0.08871957"
                              z3="0.60010418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05303028"
                              y3="-2.06465289"
                              z3="0.69830269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89492844"
                              y3="2.22163242"
                              z3="0.41657037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49541958"
                              y3="-2.57978463"
                              z3="-0.09260692">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30210349"
                              y3="2.45291214"
                              z3="-0.36948859">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12635883"
                              y3="2.59397222"
                              z3="-1.44798986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49707206"
                              y3="-2.5778804"
                              z3="-0.09408099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10788066"
                              y3="-2.70809938"
                              z3="-1.11572556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30044255"
                              y3="2.45466783"
                              z3="-0.37279939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30989058"
                              y3="2.41282533"
                              z3="0.10315189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83806956"
                              y3="3.33705751"
                              z3="0.00124623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12557468"
                              y3="2.59597664"
                              z3="-1.45142415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84061759"
                              y3="3.3350557"
                              z3="0.00385448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31193284"
                              y3="2.41181196"
                              z3="0.10734558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6283001"
                              y3="-2.63589608"
                              z3="0.58654568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10587866"
                              y3="-2.70939562"
                              z3="-1.1141995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18443759"
                              y3="-3.40681079"
                              z3="0.12846752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18651553"
                              y3="-3.4044275"
                              z3="0.12744554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62985075"
                              y3="-2.63420868"
                              z3="0.58489206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59096837"
                              y3="0.16647015"
                              z3="1.01401951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80133217"
                              y3="-0.51594443"
                              z3="1.85111317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.87008579"
                              y3="1.18405093"
                              z3="1.32212134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2565439"
                              y3="-0.12407187"
                              z3="0.18492538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59123446"
                              y3="0.1633778"
                              z3="1.01587875">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85092112"
                              y3="1.16257098"
                              z3="1.39357116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82185934"
                              y3="-0.57203834"
                              z3="1.80073588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25730651"
                              y3="-0.05157103"
                              z3="0.16428541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00062557"
                              y3="-0.48027878"
                              z3="1.70572985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06146346"
                              y3="-0.55711997"
                              z3="2.3202113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05978301"
                              y3="-0.55797935"
                              z3="2.32086356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.286,.2491;-.6719,.2433,-1.9143;.6735,.2428,-1.9138;-1.3699,.4204,-2.7288;1.3722,.4193,-2.7279;1.1125,-.1522,-.648;-1.112,-.1514,-.6487;-2.4572,-.0646,-.2313;-3.1715,-1.2439,.0547;-3.0747,1.1917,-.0983;-4.5006,-1.144,.4698;-4.4142,1.2471,.3049;-5.1445,.0928,.5956;-5.0552,-2.0608,.6942;-4.8943,2.2252,.4104;2.4576,-.0666,-.2297;3.1706,-1.2462,.0566;3.0758,1.1895,-.0954;4.4996,-1.1474,.4733;4.4145,1.2439,.3094;5.144,.0887,.6001;5.053,-2.0647,.6983;4.8949,2.2216,.4166;2.4954,-2.5798,-.0926;2.3021,2.4529,-.3695;2.1264,2.594,-1.448;-2.4971,-2.5779,-.0941;-2.1079,-2.7081,-1.1157;-2.3004,2.4547,-.3728;-1.3099,2.4128,.1032;-2.8381,3.3371,.0012;-2.1256,2.596,-1.4514;2.8406,3.3351,.0039;1.3119,2.4118,.1073;1.6283,-2.6359,.5865;2.1059,-2.7094,-1.1142;3.1844,-3.4068,.1285;-3.1865,-3.4044,.1274;-1.6299,-2.6342,.5849;-6.591,.1665,1.014;-6.8013,-.5159,1.8511;-6.8701,1.1841,1.3221;-7.2565,-.1241,.1849;6.5912,.1634,1.0159;6.8509,1.1626,1.3936;6.8219,-.572,1.8007;7.2573,-.0516,.1643;-.0006,-.4803,1.7057;-1.0615,-.5571,2.3202;1.0598,-.558,2.3209;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396155448</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000071730408 0.000007509494 0.001694702011 0.000261286390</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">133</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00008598"
                              y3="-0.28614409"
                              z3="0.24907716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67185724"
                              y3="0.24314057"
                              z3="-1.91429964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67350817"
                              y3="0.2426059"
                              z3="-1.91385864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36990391"
                              y3="0.42017998"
                              z3="-2.72881996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37222431"
                              y3="0.4190814"
                              z3="-2.72792861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1125006"
                              y3="-0.15234323"
                              z3="-0.64797669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198864"
                              y3="-0.15149035"
                              z3="-0.64871052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4572387"
                              y3="-0.064635"
                              z3="-0.23129119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17154301"
                              y3="-1.2438765"
                              z3="0.05472369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.074647"
                              y3="1.19170456"
                              z3="-0.09833194">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50061872"
                              y3="-1.14396299"
                              z3="0.46985723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41407814"
                              y3="1.24717513"
                              z3="0.30495842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14442002"
                              y3="0.09286382"
                              z3="0.59566619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05523996"
                              y3="-2.06074222"
                              z3="0.6942385">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89409285"
                              y3="2.22524612"
                              z3="0.4105187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45756836"
                              y3="-0.06666053"
                              z3="-0.22970639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17064965"
                              y3="-1.24620976"
                              z3="0.05660014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07569132"
                              y3="1.18950388"
                              z3="-0.09536945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49962445"
                              y3="-1.14728633"
                              z3="0.47331347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41439185"
                              y3="1.24397642"
                              z3="0.30942752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14398843"
                              y3="0.08882676"
                              z3="0.60014049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05312581"
                              y3="-2.06454746"
                              z3="0.69838067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89477297"
                              y3="2.2217241"
                              z3="0.41657014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49555765"
                              y3="-2.57984327"
                              z3="-0.0925695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30194984"
                              y3="2.4528365"
                              z3="-0.36953563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12608645"
                              y3="2.59379776"
                              z3="-1.44802978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49720899"
                              y3="-2.57793643"
                              z3="-0.09409017">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10812046"
                              y3="-2.70821608"
                              z3="-1.11576711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.3002885"
                              y3="2.45460121"
                              z3="-0.37279825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30976273"
                              y3="2.41272973"
                              z3="0.10320051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83788849"
                              y3="3.33702993"
                              z3="0.00118796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12536297"
                              y3="2.59585939"
                              z3="-1.45141747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84046694"
                              y3="3.33503044"
                              z3="0.00368169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31182914"
                              y3="2.41173845"
                              z3="0.10740365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62840249"
                              y3="-2.63597976"
                              z3="0.58653425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10608878"
                              y3="-2.70951671"
                              z3="-1.11418034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18460791"
                              y3="-3.40682332"
                              z3="0.12857575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18667817"
                              y3="-3.40443857"
                              z3="0.12752512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62993146"
                              y3="-2.6342902"
                              z3="0.58480974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5909432"
                              y3="0.16669616"
                              z3="1.01402573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80175105"
                              y3="-0.51672471"
                              z3="1.85016802">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86959945"
                              y3="1.18398745"
                              z3="1.32344038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25655875"
                              y3="-0.12237717"
                              z3="0.18446778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5912054"
                              y3="0.16362155"
                              z3="1.01589356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85059714"
                              y3="1.16262085"
                              z3="1.39425644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82212758"
                              y3="-0.57225775"
                              z3="1.8002158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25728068"
                              y3="-0.05047998"
                              z3="0.16411015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00062591"
                              y3="-0.48040106"
                              z3="1.70571475">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06146407"
                              y3="-0.55721919"
                              z3="2.32019899">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05978203"
                              y3="-0.55809204"
                              z3="2.32085048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2861,.2491;-.6719,.2431,-1.9143;.6735,.2426,-1.9139;-1.3699,.4202,-2.7288;1.3722,.4191,-2.7279;1.1125,-.1523,-.648;-1.112,-.1515,-.6487;-2.4572,-.0646,-.2313;-3.1715,-1.2439,.0547;-3.0746,1.1917,-.0983;-4.5006,-1.144,.4699;-4.4141,1.2472,.305;-5.1444,.0929,.5957;-5.0552,-2.0607,.6942;-4.8941,2.2252,.4105;2.4576,-.0667,-.2297;3.1706,-1.2462,.0566;3.0757,1.1895,-.0954;4.4996,-1.1473,.4733;4.4144,1.244,.3094;5.144,.0888,.6001;5.0531,-2.0645,.6984;4.8948,2.2217,.4166;2.4956,-2.5798,-.0926;2.3019,2.4528,-.3695;2.1261,2.5938,-1.448;-2.4972,-2.5779,-.0941;-2.1081,-2.7082,-1.1158;-2.3003,2.4546,-.3728;-1.3098,2.4127,.1032;-2.8379,3.337,.0012;-2.1254,2.5959,-1.4514;2.8405,3.335,.0037;1.3118,2.4117,.1074;1.6284,-2.636,.5865;2.1061,-2.7095,-1.1142;3.1846,-3.4068,.1286;-3.1867,-3.4044,.1275;-1.6299,-2.6343,.5848;-6.5909,.1667,1.014;-6.8018,-.5167,1.8502;-6.8696,1.184,1.3234;-7.2566,-.1224,.1845;6.5912,.1636,1.0159;6.8506,1.1626,1.3943;6.8221,-.5723,1.8002;7.2573,-.0505,.1641;-.0006,-.4804,1.7057;-1.0615,-.5572,2.3202;1.0598,-.5581,2.3209;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396159508</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000061206748 0.000007179761 0.004706478508 0.000795835764</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">134</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.0000796"
                              y3="-0.2861882"
                              z3="0.24907595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67186442"
                              y3="0.24282116"
                              z3="-1.91436538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67350247"
                              y3="0.24227737"
                              z3="-1.91393733">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36991752"
                              y3="0.41974287"
                              z3="-2.72890762">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37221357"
                              y3="0.41862233"
                              z3="-2.72804244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250051"
                              y3="-0.15249593"
                              z3="-0.64800333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198626"
                              y3="-0.15162359"
                              z3="-0.6487151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45723465"
                              y3="-0.06471492"
                              z3="-0.23129309">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17154685"
                              y3="-1.24390345"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07460845"
                              y3="1.19166582"
                              z3="-0.09838715">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.500613"
                              y3="-1.14392385"
                              z3="0.47004866">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4139976"
                              y3="1.24720205"
                              z3="0.30497736">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14436994"
                              y3="0.09291598"
                              z3="0.59579496">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05522624"
                              y3="-2.0606744"
                              z3="0.69456363">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89397163"
                              y3="2.22529562"
                              z3="0.41053671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45756816"
                              y3="-0.06674384"
                              z3="-0.22973942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17066776"
                              y3="-1.24623379"
                              z3="0.05669452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07565224"
                              y3="1.18946337"
                              z3="-0.09549041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49963582"
                              y3="-1.14723259"
                              z3="0.47346114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41431868"
                              y3="1.24401355"
                              z3="0.30935994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14394907"
                              y3="0.08890053"
                              z3="0.60020342">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05314346"
                              y3="-2.06445836"
                              z3="0.69865259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89466146"
                              y3="2.22178625"
                              z3="0.41646012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49562121"
                              y3="-2.57990449"
                              z3="-0.09235636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30185862"
                              y3="2.45273856"
                              z3="-0.36977489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1258089"
                              y3="2.59348647"
                              z3="-1.44826515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49725347"
                              y3="-2.57799788"
                              z3="-0.09387164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10823971"
                              y3="-2.70840482"
                              z3="-1.11556285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30020356"
                              y3="2.45451161"
                              z3="-0.37295814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30972078"
                              y3="2.41268592"
                              z3="0.10313041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83781674"
                              y3="3.33700172"
                              z3="0.00085653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12517794"
                              y3="2.59561186"
                              z3="-1.45157837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84042515"
                              y3="3.33500607"
                              z3="0.00318932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31181549"
                              y3="2.41172157"
                              z3="0.10733481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6284384"
                              y3="-2.63599315"
                              z3="0.58671335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10620881"
                              y3="-2.70970516"
                              z3="-1.11396872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1846829"
                              y3="-3.4068419"
                              z3="0.12891228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18673026"
                              y3="-3.40445885"
                              z3="0.12787993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62993138"
                              y3="-2.63430079"
                              z3="0.58497859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59094141"
                              y3="0.16693097"
                              z3="1.01395866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80301014"
                              y3="-0.51972214"
                              z3="1.84713053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86833588"
                              y3="1.18331814"
                              z3="1.32750726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25664461"
                              y3="-0.11767069"
                              z3="0.18289251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59117766"
                              y3="0.16388037"
                              z3="1.01588471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.84968437"
                              y3="1.16207515"
                              z3="1.3970111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82298961"
                              y3="-0.57400417"
                              z3="1.7980716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2572758"
                              y3="-0.04708525"
                              z3="0.1633259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00060872"
                              y3="-0.48030847"
                              z3="1.70573204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06144505"
                              y3="-0.55705219"
                              z3="2.32022938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05980526"
                              y3="-0.55794908"
                              z3="2.32086171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2862,.2491;-.6719,.2428,-1.9144;.6735,.2423,-1.9139;-1.3699,.4197,-2.7289;1.3722,.4186,-2.728;1.1125,-.1525,-.648;-1.112,-.1516,-.6487;-2.4572,-.0647,-.2313;-3.1715,-1.2439,.0548;-3.0746,1.1917,-.0984;-4.5006,-1.1439,.47;-4.414,1.2472,.305;-5.1444,.0929,.5958;-5.0552,-2.0607,.6946;-4.894,2.2253,.4105;2.4576,-.0667,-.2297;3.1707,-1.2462,.0567;3.0757,1.1895,-.0955;4.4996,-1.1472,.4735;4.4143,1.244,.3094;5.1439,.0889,.6002;5.0531,-2.0645,.6987;4.8947,2.2218,.4165;2.4956,-2.5799,-.0924;2.3019,2.4527,-.3698;2.1258,2.5935,-1.4483;-2.4973,-2.578,-.0939;-2.1082,-2.7084,-1.1156;-2.3002,2.4545,-.373;-1.3097,2.4127,.1031;-2.8378,3.337,.0009;-2.1252,2.5956,-1.4516;2.8404,3.335,.0032;1.3118,2.4117,.1073;1.6284,-2.636,.5867;2.1062,-2.7097,-1.114;3.1847,-3.4068,.1289;-3.1867,-3.4045,.1279;-1.6299,-2.6343,.585;-6.5909,.1669,1.014;-6.803,-.5197,1.8471;-6.8683,1.1833,1.3275;-7.2566,-.1177,.1829;6.5912,.1639,1.0159;6.8497,1.1621,1.397;6.823,-.574,1.7981;7.2573,-.0471,.1633;-.0006,-.4803,1.7057;-1.0614,-.5571,2.3202;1.0598,-.5579,2.3209;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396163680</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000047699106 0.000007213005 0.001792833863 0.000309964772</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000377365566 0.000251577044</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">135</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.0000742"
                              y3="-0.28645664"
                              z3="0.24892634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67186972"
                              y3="0.24251522"
                              z3="-1.91452348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67349821"
                              y3="0.24194892"
                              z3="-1.91411085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36992833"
                              y3="0.41940068"
                              z3="-2.72907136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37220447"
                              y3="0.41823396"
                              z3="-2.72823616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250427"
                              y3="-0.15277002"
                              z3="-0.64816225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198767"
                              y3="-0.15185062"
                              z3="-0.64884726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45721736"
                              y3="-0.06480599"
                              z3="-0.23137353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17164719"
                              y3="-1.24392016"
                              z3="0.05474147">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07443102"
                              y3="1.19164692"
                              z3="-0.09834864">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50066942"
                              y3="-1.14380471"
                              z3="0.47008295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4137695"
                              y3="1.2473229"
                              z3="0.30514785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14425707"
                              y3="0.09310426"
                              z3="0.59597435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0553665"
                              y3="-2.06050199"
                              z3="0.69461011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89361294"
                              y3="2.22546994"
                              z3="0.41081987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45755204"
                              y3="-0.06684995"
                              z3="-0.22985082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17077843"
                              y3="-1.2462509"
                              z3="0.05663327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07546943"
                              y3="1.18943348"
                              z3="-0.09556173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4996983"
                              y3="-1.14708527"
                              z3="0.4735177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41409293"
                              y3="1.24415067"
                              z3="0.30940925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14383866"
                              y3="0.08913124"
                              z3="0.60033224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05330088"
                              y3="-2.06424107"
                              z3="0.698762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89430356"
                              y3="2.22198388"
                              z3="0.41655136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49591101"
                              y3="-2.5800075"
                              z3="-0.0924859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30154743"
                              y3="2.45261386"
                              z3="-0.36991953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12545279"
                              y3="2.59326442"
                              z3="-1.44841409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.4975269"
                              y3="-2.57809178"
                              z3="-0.09410447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10876398"
                              y3="-2.7085628"
                              z3="-1.11588594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29989267"
                              y3="2.45441013"
                              z3="-0.37292035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30947879"
                              y3="2.41254301"
                              z3="0.10330429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8374808"
                              y3="3.33697454"
                              z3="0.0007494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12470434"
                              y3="2.59539991"
                              z3="-1.45152554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84003219"
                              y3="3.33495771"
                              z3="0.00297401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31151951"
                              y3="2.41153395"
                              z3="0.10721567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6286179"
                              y3="-2.63617773"
                              z3="0.58643361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1067068"
                              y3="-2.70989696"
                              z3="-1.11416327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18503003"
                              y3="-3.40685667"
                              z3="0.12893484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18704848"
                              y3="-3.40447412"
                              z3="0.1278082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63006259"
                              y3="-2.63448588"
                              z3="0.58455924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59078188"
                              y3="0.16732119"
                              z3="1.01426972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80318637"
                              y3="-0.52020994"
                              z3="1.84657258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86765121"
                              y3="1.18341714"
                              z3="1.32907505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25664058"
                              y3="-0.11587786"
                              z3="0.18290866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59099679"
                              y3="0.16431174"
                              z3="1.0162265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.84938533"
                              y3="1.16262972"
                              z3="1.39702585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82272126"
                              y3="-0.5732283"
                              z3="1.79873835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25722359"
                              y3="-0.04691993"
                              z3="0.16389648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00059585"
                              y3="-0.48064409"
                              z3="1.70557437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06142845"
                              y3="-0.55735771"
                              z3="2.32008206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05981755"
                              y3="-0.55830748"
                              z3="2.32069931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2865,.2489;-.6719,.2425,-1.9145;.6735,.2419,-1.9141;-1.3699,.4194,-2.7291;1.3722,.4182,-2.7282;1.1125,-.1528,-.6482;-1.112,-.1519,-.6488;-2.4572,-.0648,-.2314;-3.1716,-1.2439,.0547;-3.0744,1.1916,-.0983;-4.5007,-1.1438,.4701;-4.4138,1.2473,.3051;-5.1443,.0931,.596;-5.0554,-2.0605,.6946;-4.8936,2.2255,.4108;2.4576,-.0668,-.2299;3.1708,-1.2463,.0566;3.0755,1.1894,-.0956;4.4997,-1.1471,.4735;4.4141,1.2442,.3094;5.1438,.0891,.6003;5.0533,-2.0642,.6988;4.8943,2.222,.4166;2.4959,-2.58,-.0925;2.3015,2.4526,-.3699;2.1255,2.5933,-1.4484;-2.4975,-2.5781,-.0941;-2.1088,-2.7086,-1.1159;-2.2999,2.4544,-.3729;-1.3095,2.4125,.1033;-2.8375,3.337,.0007;-2.1247,2.5954,-1.4515;2.84,3.335,.003;1.3115,2.4115,.1072;1.6286,-2.6362,.5864;2.1067,-2.7099,-1.1142;3.185,-3.4069,.1289;-3.187,-3.4045,.1278;-1.6301,-2.6345,.5846;-6.5908,.1673,1.0143;-6.8032,-.5202,1.8466;-6.8677,1.1834,1.3291;-7.2566,-.1159,.1829;6.591,.1643,1.0162;6.8494,1.1626,1.397;6.8227,-.5732,1.7987;7.2572,-.0469,.1639;-.0006,-.4806,1.7056;-1.0614,-.5574,2.3201;1.0598,-.5583,2.3207;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396168180</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000001</scalar>
               <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">0.000094390932 0.000012318404 0.005401814063 0.000860157952</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">136</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00006447"
                              y3="-0.2865183"
                              z3="0.24890974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67188446"
                              y3="0.24218476"
                              z3="-1.91459929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67348497"
                              y3="0.24159983"
                              z3="-1.91420893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36995349"
                              y3="0.41895508"
                              z3="-2.72916548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37218149"
                              y3="0.4177509"
                              z3="-2.7283743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250326"
                              y3="-0.15295042"
                              z3="-0.64821244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198709"
                              y3="-0.15199276"
                              z3="-0.6488592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45721229"
                              y3="-0.06489316"
                              z3="-0.23137362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17165036"
                              y3="-1.24395092"
                              z3="0.05485903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07438498"
                              y3="1.19160504"
                              z3="-0.09838365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50065921"
                              y3="-1.14376619"
                              z3="0.47029587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41367357"
                              y3="1.24734995"
                              z3="0.30520472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14419523"
                              y3="0.09315554"
                              z3="0.59614032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0553465"
                              y3="-2.06043419"
                              z3="0.69496192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89346944"
                              y3="2.22552134"
                              z3="0.41089445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45754968"
                              y3="-0.06694448"
                              z3="-0.22990704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17080204"
                              y3="-1.24627752"
                              z3="0.05672924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07541843"
                              y3="1.18938733"
                              z3="-0.09572383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49970953"
                              y3="-1.14701746"
                              z3="0.47367673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41400526"
                              y3="1.24419827"
                              z3="0.30931147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14378926"
                              y3="0.08922738"
                              z3="0.60039431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05332333"
                              y3="-2.06413003"
                              z3="0.69906563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89416893"
                              y3="2.22206218"
                              z3="0.41639887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49599182"
                              y3="-2.58007921"
                              z3="-0.0922561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30144311"
                              y3="2.45250306"
                              z3="-0.37023083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12525434"
                              y3="2.59296829"
                              z3="-1.44873251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49757852"
                              y3="-2.57815962"
                              z3="-0.09389678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10890104"
                              y3="-2.70875573"
                              z3="-1.11569705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29979157"
                              y3="2.45431386"
                              z3="-0.37305073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30945426"
                              y3="2.41251548"
                              z3="0.10333934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83742666"
                              y3="3.33695006"
                              z3="0.00037792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12442177"
                              y3="2.59510561"
                              z3="-1.4516502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83993024"
                              y3="3.33491938"
                              z3="0.00247855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31145321"
                              y3="2.41147444"
                              z3="0.10698785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62867224"
                              y3="-2.6362034"
                              z3="0.58663123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.1068437"
                              y3="-2.71011011"
                              z3="-1.11393315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18513054"
                              y3="-3.40687661"
                              z3="0.12929572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18710974"
                              y3="-3.40449844"
                              z3="0.12815515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63006309"
                              y3="-2.63451047"
                              z3="0.5847086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59077491"
                              y3="0.16757401"
                              z3="1.01421665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80463322"
                              y3="-0.52368369"
                              z3="1.84309675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86618761"
                              y3="1.18262096"
                              z3="1.33378259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25673868"
                              y3="-0.11047604"
                              z3="0.18112311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59094868"
                              y3="0.16460844"
                              z3="1.01625555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.84848096"
                              y3="1.16220363"
                              z3="1.39955625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82348576"
                              y3="-0.57473196"
                              z3="1.7968526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2572347"
                              y3="-0.0437612"
                              z3="0.16323767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00056882"
                              y3="-0.48056694"
                              z3="1.70557626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06139738"
                              y3="-0.55719438"
                              z3="2.32010249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0598525"
                              y3="-0.55818825"
                              z3="2.32069033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2865,.2489;-.6719,.2422,-1.9146;.6735,.2416,-1.9142;-1.37,.419,-2.7292;1.3722,.4178,-2.7284;1.1125,-.153,-.6482;-1.112,-.152,-.6489;-2.4572,-.0649,-.2314;-3.1717,-1.244,.0549;-3.0744,1.1916,-.0984;-4.5007,-1.1438,.4703;-4.4137,1.2473,.3052;-5.1442,.0932,.5961;-5.0553,-2.0604,.695;-4.8935,2.2255,.4109;2.4575,-.0669,-.2299;3.1708,-1.2463,.0567;3.0754,1.1894,-.0957;4.4997,-1.147,.4737;4.414,1.2442,.3093;5.1438,.0892,.6004;5.0533,-2.0641,.6991;4.8942,2.2221,.4164;2.496,-2.5801,-.0923;2.3014,2.4525,-.3702;2.1253,2.593,-1.4487;-2.4976,-2.5782,-.0939;-2.1089,-2.7088,-1.1157;-2.2998,2.4543,-.3731;-1.3095,2.4125,.1033;-2.8374,3.337,.0004;-2.1244,2.5951,-1.4517;2.8399,3.3349,.0025;1.3115,2.4115,.107;1.6287,-2.6362,.5866;2.1068,-2.7101,-1.1139;3.1851,-3.4069,.1293;-3.1871,-3.4045,.1282;-1.6301,-2.6345,.5847;-6.5908,.1676,1.0142;-6.8046,-.5237,1.8431;-6.8662,1.1826,1.3338;-7.2567,-.1105,.1811;6.5909,.1646,1.0163;6.8485,1.1622,1.3996;6.8235,-.5747,1.7969;7.2572,-.0438,.1632;-.0006,-.4806,1.7056;-1.0614,-.5572,2.3201;1.0599,-.5582,2.3207;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396171073</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000068261252 0.000010574751 0.001797167108 0.000294790579</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">137</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00006031"
                              y3="-0.28651761"
                              z3="0.24883565">
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                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67188903"
                              y3="0.24227345"
                              z3="-1.91464789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67348077"
                              y3="0.24168318"
                              z3="-1.91426518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.36996141"
                              y3="0.41907564"
                              z3="-2.72920493">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37217312"
                              y3="0.41785982"
                              z3="-2.72842929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250433"
                              y3="-0.15292151"
                              z3="-0.64828729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198671"
                              y3="-0.15195222"
                              z3="-0.64892103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45720692"
                              y3="-0.06487109"
                              z3="-0.23141552">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1716381"
                              y3="-1.24394614"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07437952"
                              y3="1.19161732"
                              z3="-0.09836223">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50063268"
                              y3="-1.14378232"
                              z3="0.47025793">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4136608"
                              y3="1.2473419"
                              z3="0.30526649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14416634"
                              y3="0.09313637"
                              z3="0.5961838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05531518"
                              y3="-2.06046081"
                              z3="0.69489496">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8934577"
                              y3="2.22550779"
                              z3="0.41100384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45754639"
                              y3="-0.06692085"
                              z3="-0.22996793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1707973"
                              y3="-1.24626649"
                              z3="0.05665569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07541042"
                              y3="1.18940184"
                              z3="-0.09574875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49968519"
                              y3="-1.14701533"
                              z3="0.47364385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41399286"
                              y3="1.24420421"
                              z3="0.30932776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1437596"
                              y3="0.08923376"
                              z3="0.60042187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05329802"
                              y3="-2.0641312"
                              z3="0.69902389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89415405"
                              y3="2.22206594"
                              z3="0.41644189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49599071"
                              y3="-2.58006313"
                              z3="-0.09239105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30145015"
                              y3="2.45252697"
                              z3="-0.37025669">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12530087"
                              y3="2.59301794"
                              z3="-1.44876247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49756604"
                              y3="-2.57814611"
                              z3="-0.0940567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10890702"
                              y3="-2.70868986"
                              z3="-1.11587131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29980219"
                              y3="2.45434107"
                              z3="-0.37300758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30944517"
                              y3="2.41252696"
                              z3="0.1033385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83742491"
                              y3="3.336959"
                              z3="0.00047992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12447805"
                              y3="2.59517985"
                              z3="-1.45160765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83992639"
                              y3="3.33493233"
                              z3="0.00249443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31144106"
                              y3="2.4114911"
                              z3="0.10692345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62866637"
                              y3="-2.63621603"
                              z3="0.58648707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10685077"
                              y3="-2.71005101"
                              z3="-1.11407542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18512816"
                              y3="-3.40686901"
                              z3="0.1291326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.1870913"
                              y3="-3.40449797"
                              z3="0.12796732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.63003746"
                              y3="-2.63452796"
                              z3="0.58453013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59070823"
                              y3="0.16751275"
                              z3="1.01440329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80424488"
                              y3="-0.52305931"
                              z3="1.84390233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86635139"
                              y3="1.18271812"
                              z3="1.33314087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25671738"
                              y3="-0.11145688"
                              z3="0.18169987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59087216"
                              y3="0.16455824"
                              z3="1.01646306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.84880521"
                              y3="1.16261495"
                              z3="1.39822307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82285902"
                              y3="-0.57362059"
                              z3="1.79832039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25724654"
                              y3="-0.04555837"
                              z3="0.1639648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00055919"
                              y3="-0.48062128"
                              z3="1.70549469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06138485"
                              y3="-0.55726336"
                              z3="2.32002362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.05986286"
                              y3="-0.5582707"
                              z3="2.3206026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:-.0001,-.2865,.2488;-.6719,.2423,-1.9146;.6735,.2417,-1.9143;-1.37,.4191,-2.7292;1.3722,.4179,-2.7284;1.1125,-.1529,-.6483;-1.112,-.152,-.6489;-2.4572,-.0649,-.2314;-3.1716,-1.2439,.0548;-3.0744,1.1916,-.0984;-4.5006,-1.1438,.4703;-4.4137,1.2473,.3053;-5.1442,.0931,.5962;-5.0553,-2.0605,.6949;-4.8935,2.2255,.411;2.4575,-.0669,-.23;3.1708,-1.2463,.0567;3.0754,1.1894,-.0957;4.4997,-1.147,.4736;4.414,1.2442,.3093;5.1438,.0892,.6004;5.0533,-2.0641,.699;4.8942,2.2221,.4164;2.496,-2.5801,-.0924;2.3015,2.4525,-.3703;2.1253,2.593,-1.4488;-2.4976,-2.5781,-.0941;-2.1089,-2.7087,-1.1159;-2.2998,2.4543,-.373;-1.3094,2.4125,.1033;-2.8374,3.337,.0005;-2.1245,2.5952,-1.4516;2.8399,3.3349,.0025;1.3114,2.4115,.1069;1.6287,-2.6362,.5865;2.1069,-2.7101,-1.1141;3.1851,-3.4069,.1291;-3.1871,-3.4045,.128;-1.63,-2.6345,.5845;-6.5907,.1675,1.0144;-6.8042,-.5231,1.8439;-6.8664,1.1827,1.3331;-7.2567,-.1115,.1817;6.5909,.1646,1.0165;6.8488,1.1626,1.3982;6.8229,-.5736,1.7983;7.2572,-.0456,.164;-.0006,-.4806,1.7055;-1.0614,-.5573,2.32;1.0599,-.5583,2.3206;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396180751</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000087807389 0.000012106976 0.004887787890 0.000816373275</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">138</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="-0.00003235"
                              y3="-0.28642128"
                              z3="0.24861131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67193727"
                              y3="0.24227755"
                              z3="-1.91486693">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67343545"
                              y3="0.24168577"
                              z3="-1.91453516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37003808"
                              y3="0.41903353"
                              z3="-2.72941254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37209658"
                              y3="0.41781181"
                              z3="-2.72874027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11250143"
                              y3="-0.15288116"
                              z3="-0.6485607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11198761"
                              y3="-0.15189871"
                              z3="-0.64910773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45719137"
                              y3="-0.06489176"
                              z3="-0.23153335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17151211"
                              y3="-1.24398661"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07441648"
                              y3="1.19158435"
                              z3="-0.09839574">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50045749"
                              y3="-1.14388307"
                              z3="0.47048958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41361138"
                              y3="1.2472466"
                              z3="0.30546879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14402024"
                              y3="0.09299057"
                              z3="0.59652808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05503206"
                              y3="-2.06058961"
                              z3="0.6952761">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89342778"
                              y3="2.22539248"
                              z3="0.4113336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45753938"
                              y3="-0.06687606"
                              z3="-0.23023209">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17074673"
                              y3="-1.24622838"
                              z3="0.05651893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07541773"
                              y3="1.18943243"
                              z3="-0.096049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49956936"
                              y3="-1.14697772"
                              z3="0.47368147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41395724"
                              y3="1.24423396"
                              z3="0.30920743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14363922"
                              y3="0.08927696"
                              z3="0.60052324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05313794"
                              y3="-2.06408715"
                              z3="0.69919835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89412158"
                              y3="2.22209319"
                              z3="0.41632552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49592843"
                              y3="-2.58001672"
                              z3="-0.09254229">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30151775"
                              y3="2.45255706"
                              z3="-0.37073558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1254305"
                              y3="2.59294171"
                              z3="-1.44926869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49739086"
                              y3="-2.57815977"
                              z3="-0.09409469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10874544"
                              y3="-2.70868148"
                              z3="-1.11591967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.29991556"
                              y3="2.45433289"
                              z3="-0.37314925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30952345"
                              y3="2.4125843"
                              z3="0.10312575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83755046"
                              y3="3.33694257"
                              z3="0.00033057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12466998"
                              y3="2.59512596"
                              z3="-1.45176449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83999835"
                              y3="3.33498074"
                              z3="0.00196392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.3114732"
                              y3="2.41159969"
                              z3="0.10638699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62856581"
                              y3="-2.63613601"
                              z3="0.58628502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10685129"
                              y3="-2.71001887"
                              z3="-1.11424267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18503388"
                              y3="-3.4068324"
                              z3="0.12904439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18687747"
                              y3="-3.40454331"
                              z3="0.12794275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62984198"
                              y3="-2.6345077"
                              z3="0.58447436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.5905362"
                              y3="0.16741532"
                              z3="1.01484312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80514601"
                              y3="-0.52653287"
                              z3="1.84119912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86486382"
                              y3="1.18154088"
                              z3="1.33802866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25680119"
                              y3="-0.10687977"
                              z3="0.18079742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59059927"
                              y3="0.16451949"
                              z3="1.01713094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.8490394"
                              y3="1.16330833"
                              z3="1.39655865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82153127"
                              y3="-0.57182851"
                              z3="1.80107102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25733051"
                              y3="-0.0483652"
                              z3="0.1656099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00048062"
                              y3="-0.480452"
                              z3="1.70527962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06128717"
                              y3="-0.55706091"
                              z3="2.31984526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0599617"
                              y3="-0.55808774"
                              z3="2.3203489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2864,.2486;-.6719,.2423,-1.9149;.6734,.2417,-1.9145;-1.37,.419,-2.7294;1.3721,.4178,-2.7287;1.1125,-.1529,-.6486;-1.112,-.1519,-.6491;-2.4572,-.0649,-.2315;-3.1715,-1.244,.0548;-3.0744,1.1916,-.0984;-4.5005,-1.1439,.4705;-4.4136,1.2472,.3055;-5.144,.093,.5965;-5.055,-2.0606,.6953;-4.8934,2.2254,.4113;2.4575,-.0669,-.2302;3.1707,-1.2462,.0565;3.0754,1.1894,-.096;4.4996,-1.147,.4737;4.414,1.2442,.3092;5.1436,.0893,.6005;5.0531,-2.0641,.6992;4.8941,2.2221,.4163;2.4959,-2.58,-.0925;2.3015,2.4526,-.3707;2.1254,2.5929,-1.4493;-2.4974,-2.5782,-.0941;-2.1087,-2.7087,-1.1159;-2.2999,2.4543,-.3731;-1.3095,2.4126,.1031;-2.8376,3.3369,.0003;-2.1247,2.5951,-1.4518;2.84,3.335,.002;1.3115,2.4116,.1064;1.6286,-2.6361,.5863;2.1069,-2.71,-1.1142;3.185,-3.4068,.129;-3.1869,-3.4045,.1279;-1.6298,-2.6345,.5845;-6.5905,.1674,1.0148;-6.8051,-.5265,1.8412;-6.8649,1.1815,1.338;-7.2568,-.1069,.1808;6.5906,.1645,1.0171;6.849,1.1633,1.3966;6.8215,-.5718,1.8011;7.2573,-.0484,.1656;-.0005,-.4805,1.7053;-1.0613,-.5571,2.3198;1.06,-.5581,2.3203;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396216772</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000156735401 0.000016566389 0.006945304463 0.001169523221</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">139</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00000519"
                              y3="-0.2861537"
                              z3="0.2485215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67199799"
                              y3="0.24238239"
                              z3="-1.91496349">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67337761"
                              y3="0.24179759"
                              z3="-1.91468797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37013108"
                              y3="0.41906482"
                              z3="-2.72950046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37200404"
                              y3="0.41786065"
                              z3="-2.72893993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11249056"
                              y3="-0.15270969"
                              z3="-0.64871209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11199082"
                              y3="-0.15172508"
                              z3="-0.64916246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45719346"
                              y3="-0.06489208"
                              z3="-0.23155744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.1713151"
                              y3="-1.24404473"
                              z3="0.05488452">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07457723"
                              y3="1.19153577"
                              z3="-0.09840197">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50024482"
                              y3="-1.1440884"
                              z3="0.47078004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4137002"
                              y3="1.24704684"
                              z3="0.30563484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.1439444"
                              y3="0.09268581"
                              z3="0.59683224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05463897"
                              y3="-2.06085853"
                              z3="0.69574357">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89361455"
                              y3="2.22513987"
                              z3="0.41158602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45754025"
                              y3="-0.066773"
                              z3="-0.23042119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17063895"
                              y3="-1.24616839"
                              z3="0.0564896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07552983"
                              y3="1.18948408"
                              z3="-0.09638987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49943198"
                              y3="-1.14698595"
                              z3="0.4737186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41406533"
                              y3="1.2442143"
                              z3="0.30893856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1436029"
                              y3="0.08923781"
                              z3="0.60048326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05290975"
                              y3="-2.06411467"
                              z3="0.69938253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.894312"
                              y3="2.22204384"
                              z3="0.41595831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49570362"
                              y3="-2.57990893"
                              z3="-0.09245599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30176207"
                              y3="2.45264855"
                              z3="-0.37127887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12587472"
                              y3="2.59299419"
                              z3="-1.44985217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49703032"
                              y3="-2.57814375"
                              z3="-0.0939042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10825143"
                              y3="-2.70862904"
                              z3="-1.11568559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30021425"
                              y3="2.45435066"
                              z3="-0.37324844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30986972"
                              y3="2.41279884"
                              z3="0.10315247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83801255"
                              y3="3.3369469"
                              z3="0.00003135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12484371"
                              y3="2.59499465"
                              z3="-1.45186475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84023553"
                              y3="3.33505081"
                              z3="0.00147458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31162497"
                              y3="2.41178201"
                              z3="0.10566337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62838145"
                              y3="-2.63591283"
                              z3="0.58642786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10654801"
                              y3="-2.70992983"
                              z3="-1.11411785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18474921"
                              y3="-3.40677323"
                              z3="0.12913542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18644543"
                              y3="-3.40460688"
                              z3="0.12807247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.6295413"
                              y3="-2.63438077"
                              z3="0.58475673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59052205"
                              y3="0.16711335"
                              z3="1.01495234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80698695"
                              y3="-0.53217259"
                              z3="1.8364035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86292828"
                              y3="1.17962653"
                              z3="1.34497396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25697676"
                              y3="-0.09995369"
                              z3="0.17855732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59046584"
                              y3="0.16429974"
                              z3="1.01749332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.84958623"
                              y3="1.16392747"
                              z3="1.3941984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.82030412"
                              y3="-0.57001627"
                              z3="1.80376412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25747789"
                              y3="-0.05177556"
                              z3="0.16692675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00039653"
                              y3="-0.48002108"
                              z3="1.70520995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06118448"
                              y3="-0.55658583"
                              z3="2.31981329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.0600703"
                              y3="-0.55761962"
                              z3="2.32023572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2862,.2485;-.672,.2424,-1.915;.6734,.2418,-1.9147;-1.3701,.4191,-2.7295;1.372,.4179,-2.7289;1.1125,-.1527,-.6487;-1.112,-.1517,-.6492;-2.4572,-.0649,-.2316;-3.1713,-1.244,.0549;-3.0746,1.1915,-.0984;-4.5002,-1.1441,.4708;-4.4137,1.247,.3056;-5.1439,.0927,.5968;-5.0546,-2.0609,.6957;-4.8936,2.2251,.4116;2.4575,-.0668,-.2304;3.1706,-1.2462,.0565;3.0755,1.1895,-.0964;4.4994,-1.147,.4737;4.4141,1.2442,.3089;5.1436,.0892,.6005;5.0529,-2.0641,.6994;4.8943,2.222,.416;2.4957,-2.5799,-.0925;2.3018,2.4526,-.3713;2.1259,2.593,-1.4499;-2.497,-2.5781,-.0939;-2.1083,-2.7086,-1.1157;-2.3002,2.4544,-.3732;-1.3099,2.4128,.1032;-2.838,3.3369,0;-2.1248,2.595,-1.4519;2.8402,3.3351,.0015;1.3116,2.4118,.1057;1.6284,-2.6359,.5864;2.1065,-2.7099,-1.1141;3.1847,-3.4068,.1291;-3.1864,-3.4046,.1281;-1.6295,-2.6344,.5848;-6.5905,.1671,1.015;-6.807,-.5322,1.8364;-6.8629,1.1796,1.345;-7.257,-.1,.1786;6.5905,.1643,1.0175;6.8496,1.1639,1.3942;6.8203,-.57,1.8038;7.2575,-.0518,.1669;-.0004,-.48,1.7052;-1.0612,-.5566,2.3198;1.0601,-.5576,2.3202;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396250424</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000215340207 0.000022026030 0.011244895313 0.001696203848</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">140</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00002464"
                              y3="-0.2861009"
                              z3="0.24821937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67207673"
                              y3="0.24269686"
                              z3="-1.91516136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67330023"
                              y3="0.24212533"
                              z3="-1.91495119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37024787"
                              y3="0.41947154"
                              z3="-2.72964674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37188247"
                              y3="0.41830536"
                              z3="-2.72921587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11248021"
                              y3="-0.15256881"
                              z3="-0.64905552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.1120057"
                              y3="-0.15159145"
                              z3="-0.6493946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45718174"
                              y3="-0.06489178"
                              z3="-0.23168099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17118474"
                              y3="-1.24411042"
                              z3="0.05471201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07462153"
                              y3="1.19149693"
                              z3="-0.09825475">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50005699"
                              y3="-1.14428204"
                              z3="0.47087059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41365753"
                              y3="1.24688013"
                              z3="0.30603835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14379085"
                              y3="0.09242785"
                              z3="0.597226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05434049"
                              y3="-2.06111451"
                              z3="0.69584451">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89359789"
                              y3="2.2249343"
                              z3="0.41224872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45751877"
                              y3="-0.06661605"
                              z3="-0.23074204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17062622"
                              y3="-1.2460582"
                              z3="0.05618461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07549614"
                              y3="1.18959573"
                              z3="-0.09669189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49933314"
                              y3="-1.14688517"
                              z3="0.47353109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41404197"
                              y3="1.24431648"
                              z3="0.30876638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14349432"
                              y3="0.08937752"
                              z3="0.60044805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05282073"
                              y3="-2.06400933"
                              z3="0.69920136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.8942872"
                              y3="2.22214286"
                              z3="0.41578512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49570008"
                              y3="-2.57978394"
                              z3="-0.09292812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30182058"
                              y3="2.45279202"
                              z3="-0.37169955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12643921"
                              y3="2.59334725"
                              z3="-1.45033243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49684214"
                              y3="-2.57815323"
                              z3="-0.09430752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.1080379"
                              y3="-2.70844095"
                              z3="-1.11610416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30034789"
                              y3="2.45438203"
                              z3="-0.3730285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31003321"
                              y3="2.41290138"
                              z3="0.10345108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83824745"
                              y3="3.3369302"
                              z3="0.00022613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1248973"
                              y3="2.59504816"
                              z3="-1.45163147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84010458"
                              y3="3.33513619"
                              z3="0.00146921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31146009"
                              y3="2.41181502"
                              z3="0.10476999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62833211"
                              y3="-2.63583936"
                              z3="0.58589083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10661641"
                              y3="-2.70971267"
                              z3="-1.11462809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.1847286"
                              y3="-3.4066678"
                              z3="0.12864377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18621956"
                              y3="-3.40468763"
                              z3="0.1275227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62935712"
                              y3="-2.63446409"
                              z3="0.58435525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59031133"
                              y3="0.16681914"
                              z3="1.0155661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.80754121"
                              y3="-0.53508293"
                              z3="1.83444762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86167788"
                              y3="1.17832666"
                              z3="1.34915542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25701582"
                              y3="-0.09650701"
                              z3="0.17829499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59011206"
                              y3="0.1641199"
                              z3="1.01840156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85182038"
                              y3="1.16668951"
                              z3="1.38533821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.8165687"
                              y3="-0.56286933"
                              z3="1.81259616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25758346"
                              y3="-0.06302045"
                              z3="0.1710076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0003004"
                              y3="-0.4800881"
                              z3="1.70489084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06106008"
                              y3="-0.5567119"
                              z3="2.31953506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06018863"
                              y3="-0.55773695"
                              z3="2.31986789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2861,.2482;-.6721,.2427,-1.9152;.6733,.2421,-1.915;-1.3702,.4195,-2.7296;1.3719,.4183,-2.7292;1.1125,-.1526,-.6491;-1.112,-.1516,-.6494;-2.4572,-.0649,-.2317;-3.1712,-1.2441,.0547;-3.0746,1.1915,-.0983;-4.5001,-1.1443,.4709;-4.4137,1.2469,.306;-5.1438,.0924,.5972;-5.0543,-2.0611,.6958;-4.8936,2.2249,.4122;2.4575,-.0666,-.2307;3.1706,-1.2461,.0562;3.0755,1.1896,-.0967;4.4993,-1.1469,.4735;4.414,1.2443,.3088;5.1435,.0894,.6004;5.0528,-2.064,.6992;4.8943,2.2221,.4158;2.4957,-2.5798,-.0929;2.3018,2.4528,-.3717;2.1264,2.5933,-1.4503;-2.4968,-2.5782,-.0943;-2.108,-2.7084,-1.1161;-2.3003,2.4544,-.373;-1.31,2.4129,.1035;-2.8382,3.3369,.0002;-2.1249,2.595,-1.4516;2.8401,3.3351,.0015;1.3115,2.4118,.1048;1.6283,-2.6358,.5859;2.1066,-2.7097,-1.1146;3.1847,-3.4067,.1286;-3.1862,-3.4047,.1275;-1.6294,-2.6345,.5844;-6.5903,.1668,1.0156;-6.8075,-.5351,1.8344;-6.8617,1.1783,1.3492;-7.257,-.0965,.1783;6.5901,.1641,1.0184;6.8518,1.1667,1.3853;6.8166,-.5629,1.8126;7.2576,-.063,.171;-.0003,-.4801,1.7049;-1.0611,-.5567,2.3195;1.0602,-.5577,2.3199;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396285305</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000262981049 0.000031013236 0.014750732093 0.002283577572</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">141</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="0.00006364"
                              y3="-0.28611583"
                              z3="0.24803177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67218102"
                              y3="0.24244439"
                              z3="-1.91535813">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67319729"
                              y3="0.24192264"
                              z3="-1.91522395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37040223"
                              y3="0.41912292"
                              z3="-2.72982132">
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                        </atom>
                        <atom elementType="H"
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                              x3="1.37172245"
                              y3="0.41806154"
                              z3="-2.72954531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11246648"
                              y3="-0.1526651"
                              z3="-0.64932484">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11202548"
                              y3="-0.15176264"
                              z3="-0.64953655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45717214"
                              y3="-0.06509865"
                              z3="-0.23172125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
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                              x3="-3.1710369"
                              y3="-1.24427036"
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.07464613"
                              y3="1.19132767"
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49986127"
                              y3="-1.14445016"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41352443"
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                              z3="0.30639158">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14359686"
                              y3="0.09219755"
                              z3="0.59781208">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05398905"
                              y3="-2.06128991"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89344086"
                              y3="2.22474856"
                              z3="0.4127819">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45750091"
                              y3="-0.06657837"
                              z3="-0.23102915">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17065536"
                              y3="-1.24596653"
                              z3="0.05611494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07542237"
                              y3="1.18965661"
                              z3="-0.0971741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.499297"
                              y3="-1.14667425"
                              z3="0.47355987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41395268"
                              y3="1.2444955"
                              z3="0.30839968">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14339158"
                              y3="0.08965552"
                              z3="0.60039296">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05281533"
                              y3="-2.06373519"
                              z3="0.69941711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89415057"
                              y3="2.22235774"
                              z3="0.41527997">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49579973"
                              y3="-2.57973912"
                              z3="-0.09288985">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3017513"
                              y3="2.45278986"
                              z3="-0.37248194">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.126559"
                              y3="2.59320001"
                              z3="-1.45117274">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49667155"
                              y3="-2.57831617"
                              z3="-0.0939295">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10780406"
                              y3="-2.70868559"
                              z3="-1.1156896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30040609"
                              y3="2.45419788"
                              z3="-0.37316231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31007106"
                              y3="2.41277907"
                              z3="0.10327495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83830012"
                              y3="3.33676949"
                              z3="0.00003292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.1250115"
                              y3="2.5947605"
                              z3="-1.4517817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83994109"
                              y3="3.33520655"
                              z3="0.00067262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31130135"
                              y3="2.41183322"
                              z3="0.10381674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62834257"
                              y3="-2.63572192"
                              z3="0.58582061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10686731"
                              y3="-2.70984248"
                              z3="-1.11462688">
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                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18483148"
                              y3="-3.40656102"
                              z3="0.12890552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18604553"
                              y3="-3.40484242"
                              z3="0.12793917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62921987"
                              y3="-2.63455865"
                              z3="0.58478553">
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                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59024011"
                              y3="0.16693876"
                              z3="1.01566244">
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                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81142471"
                              y3="-0.54552737"
                              z3="1.82468517">
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                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85762252"
                              y3="1.17527369"
                              z3="1.36286002">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25722887"
                              y3="-0.08175627"
                              z3="0.17365502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58983171"
                              y3="0.16437089"
                              z3="1.0189751">
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                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85277077"
                              y3="1.16845878"
                              z3="1.38094619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81450182"
                              y3="-0.55879632"
                              z3="1.81726436">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25762289"
                              y3="-0.06841388"
                              z3="0.1733229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00016982"
                              y3="-0.47989985"
                              z3="1.70472941">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06089331"
                              y3="-0.55648817"
                              z3="2.31944179">
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                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06035837"
                              y3="-0.55742705"
                              z3="2.31965309">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:.0001,-.2861,.248;-.6722,.2424,-1.9154;.6732,.2419,-1.9152;-1.3704,.4191,-2.7298;1.3717,.4181,-2.7295;1.1125,-.1527,-.6493;-1.112,-.1518,-.6495;-2.4572,-.0651,-.2317;-3.171,-1.2443,.0549;-3.0746,1.1913,-.0982;-4.4999,-1.1445,.4714;-4.4135,1.2467,.3064;-5.1436,.0922,.5978;-5.054,-2.0613,.6967;-4.8934,2.2247,.4128;2.4575,-.0666,-.231;3.1707,-1.246,.0561;3.0754,1.1897,-.0972;4.4993,-1.1467,.4736;4.414,1.2445,.3084;5.1434,.0897,.6004;5.0528,-2.0637,.6994;4.8942,2.2224,.4153;2.4958,-2.5797,-.0929;2.3018,2.4528,-.3725;2.1266,2.5932,-1.4512;-2.4967,-2.5783,-.0939;-2.1078,-2.7087,-1.1157;-2.3004,2.4542,-.3732;-1.3101,2.4128,.1033;-2.8383,3.3368,0;-2.125,2.5948,-1.4518;2.8399,3.3352,.0007;1.3113,2.4118,.1038;1.6283,-2.6357,.5858;2.1069,-2.7098,-1.1146;3.1848,-3.4066,.1289;-3.186,-3.4048,.1279;-1.6292,-2.6346,.5848;-6.5902,.1669,1.0157;-6.8114,-.5455,1.8247;-6.8576,1.1753,1.3629;-7.2572,-.0818,.1737;6.5898,.1644,1.019;6.8528,1.1685,1.3809;6.8145,-.5588,1.8173;7.2576,-.0684,.1733;-.0002,-.4799,1.7047;-1.0609,-.5565,2.3194;1.0604,-.5574,2.3197;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396113689</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000300916626 0.000067883055 0.005143698813 0.000816179821</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">142</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00003954"
                              y3="-0.28634737"
                              z3="0.24809971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67213575"
                              y3="0.24236348"
                              z3="-1.91527905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67324048"
                              y3="0.24182261"
                              z3="-1.91510484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37033188"
                              y3="0.41910414"
                              z3="-2.72974842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37179317"
                              y3="0.41800845"
                              z3="-2.72939034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11247215"
                              y3="-0.15281963"
                              z3="-0.64920933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11202545"
                              y3="-0.15189134"
                              z3="-0.64948885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45717337"
                              y3="-0.06509918"
                              z3="-0.23169655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17120176"
                              y3="-1.24423117"
                              z3="0.0548097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.0745134"
                              y3="1.19136536"
                              z3="-0.09816749">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50003876"
                              y3="-1.14430424"
                              z3="0.47117471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41344404"
                              y3="1.24684609"
                              z3="0.30632602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14365514"
                              y3="0.09242053"
                              z3="0.59759115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05431356"
                              y3="-2.06110053"
                              z3="0.69630364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89327714"
                              y3="2.2249376"
                              z3="0.41268974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45749334"
                              y3="-0.06665744"
                              z3="-0.23087491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17075292"
                              y3="-1.24600838"
                              z3="0.05614534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07530893"
                              y3="1.18962043"
                              z3="-0.096905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4994136"
                              y3="-1.14664806"
                              z3="0.47352783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41385023"
                              y3="1.24452972"
                              z3="0.30860439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14341573"
                              y3="0.08972032"
                              z3="0.60041459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05302355"
                              y3="-2.06368701"
                              z3="0.69925192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89397592"
                              y3="2.2224207"
                              z3="0.41554126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49600614"
                              y3="-2.57982592"
                              z3="-0.09296816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.3015384"
                              y3="2.4527217"
                              z3="-0.37207146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12635621"
                              y3="2.59324838"
                              z3="-1.45073901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49697195"
                              y3="-2.57833343"
                              z3="-0.09417985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10821554"
                              y3="-2.70869442"
                              z3="-1.11598103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30015198"
                              y3="2.45418632"
                              z3="-0.37297283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.30985467"
                              y3="2.41265889"
                              z3="0.10352973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8379947"
                              y3="3.33677927"
                              z3="0.00024644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12468085"
                              y3="2.59480589"
                              z3="-1.45157101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.839653"
                              y3="3.33513592"
                              z3="0.00118363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31109666"
                              y3="2.41164016"
                              z3="0.10421376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.6285105"
                              y3="-2.63591626"
                              z3="0.58568726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10715036"
                              y3="-2.70990978"
                              z3="-1.11474044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18509128"
                              y3="-3.4066033"
                              z3="0.12882318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18640471"
                              y3="-3.40480175"
                              z3="0.12770725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62946976"
                              y3="-2.63469453"
                              z3="0.58445739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59024845"
                              y3="0.16717831"
                              z3="1.01559275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81009826"
                              y3="-0.5412598"
                              z3="1.82818011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85905672"
                              y3="1.17662008"
                              z3="1.35771632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.2570483"
                              y3="-0.08681708"
                              z3="0.1754088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.58992563"
                              y3="0.1645782"
                              z3="1.01869352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85274026"
                              y3="1.16836728"
                              z3="1.38139486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81512804"
                              y3="-0.55911925"
                              z3="1.8161501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25740752"
                              y3="-0.06715181"
                              z3="0.17270311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00023885"
                              y3="-0.4802929"
                              z3="1.7047776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06097743"
                              y3="-0.55690903"
                              z3="2.31946057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06026844"
                              y3="-0.55787284"
                              z3="2.31973395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2863,.2481;-.6721,.2424,-1.9153;.6732,.2418,-1.9151;-1.3703,.4191,-2.7297;1.3718,.418,-2.7294;1.1125,-.1528,-.6492;-1.112,-.1519,-.6495;-2.4572,-.0651,-.2317;-3.1712,-1.2442,.0548;-3.0745,1.1914,-.0982;-4.5,-1.1443,.4712;-4.4134,1.2468,.3063;-5.1437,.0924,.5976;-5.0543,-2.0611,.6963;-4.8933,2.2249,.4127;2.4575,-.0667,-.2309;3.1708,-1.246,.0561;3.0753,1.1896,-.0969;4.4994,-1.1466,.4735;4.4139,1.2445,.3086;5.1434,.0897,.6004;5.053,-2.0637,.6993;4.894,2.2224,.4155;2.496,-2.5798,-.093;2.3015,2.4527,-.3721;2.1264,2.5932,-1.4507;-2.497,-2.5783,-.0942;-2.1082,-2.7087,-1.116;-2.3002,2.4542,-.373;-1.3099,2.4127,.1035;-2.838,3.3368,.0002;-2.1247,2.5948,-1.4516;2.8397,3.3351,.0012;1.3111,2.4116,.1042;1.6285,-2.6359,.5857;2.1072,-2.7099,-1.1147;3.1851,-3.4066,.1288;-3.1864,-3.4048,.1277;-1.6295,-2.6347,.5845;-6.5902,.1672,1.0156;-6.8101,-.5413,1.8282;-6.8591,1.1766,1.3577;-7.257,-.0868,.1754;6.5899,.1646,1.0187;6.8527,1.1684,1.3814;6.8151,-.5591,1.8162;7.2574,-.0672,.1727;-.0002,-.4803,1.7048;-1.061,-.5569,2.3195;1.0603,-.5579,2.3197;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396331671</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000125084630 0.000024478469 0.008162047177 0.001183056022</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">143</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.00002268"
                              y3="-0.28601547"
                              z3="0.24834556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67215172"
                              y3="0.2428168"
                              z3="-1.91500175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.6732224"
                              y3="0.24237234"
                              z3="-1.9147983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37034374"
                              y3="0.41961405"
                              z3="-2.72945824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3717785"
                              y3="0.41871464"
                              z3="-2.72904195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11245585"
                              y3="-0.15237791"
                              z3="-0.64893673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11203612"
                              y3="-0.15162094"
                              z3="-0.64926706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45721273"
                              y3="-0.06505892"
                              z3="-0.23154429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17105555"
                              y3="-1.24429723"
                              z3="0.05492194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07478054"
                              y3="1.19131241"
                              z3="-0.09806722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49996566"
                              y3="-1.1445925"
                              z3="0.47114348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41374991"
                              y3="1.24656595"
                              z3="0.30627468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14381251"
                              y3="0.09200651"
                              z3="0.59744066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05409824"
                              y3="-2.06148361"
                              z3="0.6962279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89375858"
                              y3="2.22457452"
                              z3="0.41259604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45750011"
                              y3="-0.06638939"
                              z3="-0.23066634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17066773"
                              y3="-1.24587193"
                              z3="0.05620889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07549748"
                              y3="1.18977415"
                              z3="-0.09678454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49939795"
                              y3="-1.14670074"
                              z3="0.47329623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41417025"
                              y3="1.24449261"
                              z3="0.30843181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14361995"
                              y3="0.08960116"
                              z3="0.60004848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05296671"
                              y3="-2.06381685"
                              z3="0.69882094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89446861"
                              y3="2.22231227"
                              z3="0.41521014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49571792"
                              y3="-2.57958581"
                              z3="-0.0928819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30187899"
                              y3="2.45299826"
                              z3="-0.3718181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1267969"
                              y3="2.59370829"
                              z3="-1.45048034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49657997"
                              y3="-2.57828264"
                              z3="-0.09393292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10742013"
                              y3="-2.708487"
                              z3="-1.11559496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30058944"
                              y3="2.45426088"
                              z3="-0.37276449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31024548"
                              y3="2.41278803"
                              z3="0.10365014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83851098"
                              y3="3.33673653"
                              z3="0.00062387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12523555"
                              y3="2.59505778"
                              z3="-1.45136076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.8400692"
                              y3="3.33530714"
                              z3="0.00159293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31140139"
                              y3="2.41195647"
                              z3="0.10439369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62832491"
                              y3="-2.63559875"
                              z3="0.58591356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10666014"
                              y3="-2.70953995"
                              z3="-1.11460043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18473309"
                              y3="-3.40646823"
                              z3="0.1287345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18596025"
                              y3="-3.40487514"
                              z3="0.12764114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62931022"
                              y3="-2.63456294"
                              z3="0.58500477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59052908"
                              y3="0.16659088"
                              z3="1.01501898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81123053"
                              y3="-0.54380575"
                              z3="1.82550973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85890702"
                              y3="1.17523408"
                              z3="1.35964203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25704755"
                              y3="-0.08464323"
                              z3="0.17390581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59019395"
                              y3="0.16398617"
                              z3="1.01815696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85539027"
                              y3="1.16966473"
                              z3="1.37409376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81340949"
                              y3="-0.554868"
                              z3="1.82058532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25732305"
                              y3="-0.07531385"
                              z3="0.17391494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00025912"
                              y3="-0.47994826"
                              z3="1.70502459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06099843"
                              y3="-0.5566967"
                              z3="2.31968955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06025113"
                              y3="-0.55746151"
                              z3="2.31998906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.286,.2483;-.6722,.2428,-1.915;.6732,.2424,-1.9148;-1.3703,.4196,-2.7295;1.3718,.4187,-2.729;1.1125,-.1524,-.6489;-1.112,-.1516,-.6493;-2.4572,-.0651,-.2315;-3.1711,-1.2443,.0549;-3.0748,1.1913,-.0981;-4.5,-1.1446,.4711;-4.4137,1.2466,.3063;-5.1438,.092,.5974;-5.0541,-2.0615,.6962;-4.8938,2.2246,.4126;2.4575,-.0664,-.2307;3.1707,-1.2459,.0562;3.0755,1.1898,-.0968;4.4994,-1.1467,.4733;4.4142,1.2445,.3084;5.1436,.0896,.6;5.053,-2.0638,.6988;4.8945,2.2223,.4152;2.4957,-2.5796,-.0929;2.3019,2.453,-.3718;2.1268,2.5937,-1.4505;-2.4966,-2.5783,-.0939;-2.1074,-2.7085,-1.1156;-2.3006,2.4543,-.3728;-1.3102,2.4128,.1037;-2.8385,3.3367,.0006;-2.1252,2.5951,-1.4514;2.8401,3.3353,.0016;1.3114,2.412,.1044;1.6283,-2.6356,.5859;2.1067,-2.7095,-1.1146;3.1847,-3.4065,.1287;-3.186,-3.4049,.1276;-1.6293,-2.6346,.585;-6.5905,.1666,1.015;-6.8112,-.5438,1.8255;-6.8589,1.1752,1.3596;-7.257,-.0846,.1739;6.5902,.164,1.0182;6.8554,1.1697,1.3741;6.8134,-.5549,1.8206;7.2573,-.0753,.1739;-.0003,-.4799,1.705;-1.061,-.5567,2.3197;1.0603,-.5575,2.32;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396397239</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000095520284 0.000019579147 0.009490095875 0.001697741887</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">144</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00001752"
                              y3="-0.28589682"
                              z3="0.2488238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.6721704"
                              y3="0.2427828"
                              z3="-1.91457227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67319978"
                              y3="0.24246095"
                              z3="-1.91431665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37034982"
                              y3="0.41952063"
                              z3="-2.72904666">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37177167"
                              y3="0.4188885"
                              z3="-2.7285202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11242614"
                              y3="-0.15220511"
                              z3="-0.64842605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206219"
                              y3="-0.15166313"
                              z3="-0.64884408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45727748"
                              y3="-0.06520216"
                              z3="-0.23123679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17103558"
                              y3="-1.24444236"
                              z3="0.05522252">
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07496838"
                              y3="1.19115974"
                              z3="-0.09787998">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50005736"
                              y3="-1.14482098"
                              z3="0.47123119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41396374"
                              y3="1.24632717"
                              z3="0.3062331">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14402961"
                              y3="0.09169238"
                              z3="0.5972704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05411568"
                              y3="-2.06174941"
                              z3="0.69632328">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89405565"
                              y3="2.22430184"
                              z3="0.41248556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45749489"
                              y3="-0.06622455"
                              z3="-0.23024601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17070963"
                              y3="-1.24573628"
                              z3="0.05653107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07556217"
                              y3="1.18990307"
                              z3="-0.09661246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49956556"
                              y3="-1.14658987"
                              z3="0.47312926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41440877"
                              y3="1.24459469"
                              z3="0.30812014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.143915"
                              y3="0.08971332"
                              z3="0.59949938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05321419"
                              y3="-2.06371255"
                              z3="0.69844312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89480399"
                              y3="2.22239837"
                              z3="0.41457491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49567728"
                              y3="-2.57943149"
                              z3="-0.09234865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30196249"
                              y3="2.45315813"
                              z3="-0.37155253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.1271998"
                              y3="2.59413249"
                              z3="-1.45022384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49642279"
                              y3="-2.57838389"
                              z3="-0.09333892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10689991"
                              y3="-2.70859609"
                              z3="-1.1148538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30077552"
                              y3="2.4541372"
                              z3="-0.37241956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31064767"
                              y3="2.41282641"
                              z3="0.10448045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83895829"
                              y3="3.33662304"
                              z3="0.00059192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12492317"
                              y3="2.59477592"
                              z3="-1.45096218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84002958"
                              y3="3.33540217"
                              z3="0.00218731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31137007"
                              y3="2.41198531"
                              z3="0.10438026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62835885"
                              y3="-2.63534311"
                              z3="0.58655658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10648105"
                              y3="-2.70946102"
                              z3="-1.11401758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18469213"
                              y3="-3.4063177"
                              z3="0.12925174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18581188"
                              y3="-3.40501507"
                              z3="0.12803715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62937749"
                              y3="-2.63457716"
                              z3="0.58588775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59102532"
                              y3="0.16644698"
                              z3="1.01381086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81476653"
                              y3="-0.55072508"
                              z3="1.81756133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85713149"
                              y3="1.17285184"
                              z3="1.36708605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25713033"
                              y3="-0.07515313"
                              z3="0.16939358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59068105"
                              y3="0.1638845"
                              z3="1.01693065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85796028"
                              y3="1.17103422"
                              z3="1.3670846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81275217"
                              y3="-0.55084917"
                              z3="1.82320151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25706947"
                              y3="-0.08148964"
                              z3="0.17394625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0003202"
                              y3="-0.47971"
                              z3="1.70551942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06106978"
                              y3="-0.55655725"
                              z3="2.3201565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06018735"
                              y3="-0.55706532"
                              z3="2.32051836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2859,.2488;-.6722,.2428,-1.9146;.6732,.2425,-1.9143;-1.3703,.4195,-2.729;1.3718,.4189,-2.7285;1.1124,-.1522,-.6484;-1.1121,-.1517,-.6488;-2.4573,-.0652,-.2312;-3.171,-1.2444,.0552;-3.075,1.1912,-.0979;-4.5001,-1.1448,.4712;-4.414,1.2463,.3062;-5.144,.0917,.5973;-5.0541,-2.0617,.6963;-4.8941,2.2243,.4125;2.4575,-.0662,-.2302;3.1707,-1.2457,.0565;3.0756,1.1899,-.0966;4.4996,-1.1466,.4731;4.4144,1.2446,.3081;5.1439,.0897,.5995;5.0532,-2.0637,.6984;4.8948,2.2224,.4146;2.4957,-2.5794,-.0923;2.302,2.4532,-.3716;2.1272,2.5941,-1.4502;-2.4964,-2.5784,-.0933;-2.1069,-2.7086,-1.1149;-2.3008,2.4541,-.3724;-1.3106,2.4128,.1045;-2.839,3.3366,.0006;-2.1249,2.5948,-1.451;2.84,3.3354,.0022;1.3114,2.412,.1044;1.6284,-2.6353,.5866;2.1065,-2.7095,-1.114;3.1847,-3.4063,.1293;-3.1858,-3.405,.128;-1.6294,-2.6346,.5859;-6.591,.1664,1.0138;-6.8148,-.5507,1.8176;-6.8571,1.1729,1.3671;-7.2571,-.0752,.1694;6.5907,.1639,1.0169;6.858,1.171,1.3671;6.8128,-.5508,1.8232;7.2571,-.0815,.1739;-.0003,-.4797,1.7055;-1.0611,-.5566,2.3202;1.0602,-.5571,2.3205;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396437225</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000087143817 0.000012496350 0.004834241540 0.000800532944</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">145</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00004142"
                              y3="-0.28554895"
                              z3="0.24919972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67215145"
                              y3="0.24328138"
                              z3="-1.91417359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67321599"
                              y3="0.24304396"
                              z3="-1.91386781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3703151"
                              y3="0.42008226"
                              z3="-2.72864527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37181021"
                              y3="0.41961246"
                              z3="-2.72801913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11241616"
                              y3="-0.15172939"
                              z3="-0.6480022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11206039"
                              y3="-0.15133819"
                              z3="-0.64850563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45732321"
                              y3="-0.06508497"
                              z3="-0.23102498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17096758"
                              y3="-1.24444456"
                              z3="0.05528391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07522478"
                              y3="1.19117348"
                              z3="-0.09778414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50009485"
                              y3="-1.14502532"
                              z3="0.47096262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41434095"
                              y3="1.24613685"
                              z3="0.30599978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14429835"
                              y3="0.09139746"
                              z3="0.59683371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05408586"
                              y3="-2.06203686"
                              z3="0.69587941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89461376"
                              y3="2.22403729"
                              z3="0.41211246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45752435"
                              y3="-0.06598498"
                              z3="-0.2299215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17062832"
                              y3="-1.24564102"
                              z3="0.05661943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07581064"
                              y3="1.19002572"
                              z3="-0.0963485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49960351"
                              y3="-1.14672453"
                              z3="0.47283223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41480539"
                              y3="1.24448566"
                              z3="0.30798911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14420871"
                              y3="0.08947972"
                              z3="0.59905329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05319452"
                              y3="-2.06394558"
                              z3="0.69789022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89539583"
                              y3="2.22220581"
                              z3="0.4143222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49534817"
                              y3="-2.57921588"
                              z3="-0.09219733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30233315"
                              y3="2.45341822"
                              z3="-0.37100837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12748442"
                              y3="2.59459241"
                              z3="-1.44964871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49611814"
                              y3="-2.57827668"
                              z3="-0.09315341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10622993"
                              y3="-2.70834779"
                              z3="-1.11454662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30117009"
                              y3="2.45427519"
                              z3="-0.37215121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31098244"
                              y3="2.41295919"
                              z3="0.10462626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83939838"
                              y3="3.33663402"
                              z3="0.00109862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12545757"
                              y3="2.59515929"
                              z3="-1.45068882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84054893"
                              y3="3.33554155"
                              z3="0.00282342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31177578"
                              y3="2.41228281"
                              z3="0.10501368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62822027"
                              y3="-2.63506133"
                              z3="0.586958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10580778"
                              y3="-2.70906748"
                              z3="-1.11376156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18430489"
                              y3="-3.40623101"
                              z3="0.12910515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18545777"
                              y3="-3.40502599"
                              z3="0.1279382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62928303"
                              y3="-2.63438815"
                              z3="0.58634527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59139705"
                              y3="0.16584322"
                              z3="1.01307935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81453255"
                              y3="-0.5495123"
                              z3="1.81849669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85847492"
                              y3="1.17276074"
                              z3="1.36385401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25719899"
                              y3="-0.07845369"
                              z3="0.16933151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59111634"
                              y3="0.163215"
                              z3="1.01609161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85977119"
                              y3="1.17132815"
                              z3="1.36251807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81224453"
                              y3="-0.54895514"
                              z3="1.82502627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25717684"
                              y3="-0.08632389"
                              z3="0.17393314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00037721"
                              y3="-0.47940411"
                              z3="1.70588839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06114136"
                              y3="-0.55639135"
                              z3="2.32048276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06012077"
                              y3="-0.55672933"
                              z3="2.32091209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2855,.2492;-.6722,.2433,-1.9142;.6732,.243,-1.9139;-1.3703,.4201,-2.7286;1.3718,.4196,-2.728;1.1124,-.1517,-.648;-1.1121,-.1513,-.6485;-2.4573,-.0651,-.231;-3.171,-1.2444,.0553;-3.0752,1.1912,-.0978;-4.5001,-1.145,.471;-4.4143,1.2461,.306;-5.1443,.0914,.5968;-5.0541,-2.062,.6959;-4.8946,2.224,.4121;2.4575,-.066,-.2299;3.1706,-1.2456,.0566;3.0758,1.19,-.0963;4.4996,-1.1467,.4728;4.4148,1.2445,.308;5.1442,.0895,.5991;5.0532,-2.0639,.6979;4.8954,2.2222,.4143;2.4953,-2.5792,-.0922;2.3023,2.4534,-.371;2.1275,2.5946,-1.4496;-2.4961,-2.5783,-.0932;-2.1062,-2.7083,-1.1145;-2.3012,2.4543,-.3722;-1.311,2.413,.1046;-2.8394,3.3366,.0011;-2.1255,2.5952,-1.4507;2.8405,3.3355,.0028;1.3118,2.4123,.105;1.6282,-2.6351,.587;2.1058,-2.7091,-1.1138;3.1843,-3.4062,.1291;-3.1855,-3.405,.1279;-1.6293,-2.6344,.5863;-6.5914,.1658,1.0131;-6.8145,-.5495,1.8185;-6.8585,1.1728,1.3639;-7.2572,-.0785,.1693;6.5911,.1632,1.0161;6.8598,1.1713,1.3625;6.8122,-.549,1.825;7.2572,-.0863,.1739;-.0004,-.4794,1.7059;-1.0611,-.5564,2.3205;1.0601,-.5567,2.3209;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396448085</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000073245554 0.000016240177 0.005510702856 0.000912462118</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">146</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00004647"
                              y3="-0.28562227"
                              z3="0.2492542">
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                        </atom>
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                              x3="-0.67211594"
                              y3="0.2431299"
                              z3="-1.91415356">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67325132"
                              y3="0.2428621"
                              z3="-1.91383094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37026676"
                              y3="0.41990407"
                              z3="-2.72864201">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.3718613"
                              y3="0.41936564"
                              z3="-2.72798365">
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                        </atom>
                        <atom elementType="N"
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                              x3="1.11242573"
                              y3="-0.15184287"
                              z3="-0.64793579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11204999"
                              y3="-0.15140682"
                              z3="-0.64846881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45731668"
                              y3="-0.06506418"
                              z3="-0.23101389">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17104439"
                              y3="-1.2443888"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07515673"
                              y3="1.19121847"
                              z3="-0.09785935">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50017845"
                              y3="-1.1448875"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41430883"
                              y3="1.24626519"
                              z3="0.30584505">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14433027"
                              y3="0.09158496"
                              z3="0.59668593">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05424516"
                              y3="-2.06186067"
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89454454"
                              y3="2.22419312"
                              z3="0.4118627">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45753497"
                              y3="-0.0660859"
                              z3="-0.22985155">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1706501"
                              y3="-1.24570988"
                              z3="0.05667749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07579432"
                              y3="1.1899571"
                              z3="-0.09623472">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49964226"
                              y3="-1.14676903"
                              z3="0.4729093">
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                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.4147603"
                              y3="1.24444254"
                              z3="0.30811565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14421138"
                              y3="0.08942849"
                              z3="0.59913998">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05323404"
                              y3="-2.0639844"
                              z3="0.6979823">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89532007"
                              y3="2.22217304"
                              z3="0.41450912">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49540016"
                              y3="-2.57930297"
                              z3="-0.09211828">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30225208"
                              y3="2.45332201"
                              z3="-0.37083648">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12710059"
                              y3="2.59436141"
                              z3="-1.44944348">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49626107"
                              y3="-2.5782593"
                              z3="-0.0931052">
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                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10647645"
                              y3="-2.70841929"
                              z3="-1.11452729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30104772"
                              y3="2.45427743"
                              z3="-0.3722729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31080484"
                              y3="2.41288036"
                              z3="0.10437383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83916929"
                              y3="3.33665713"
                              z3="0.00107383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12546766"
                              y3="2.59519444"
                              z3="-1.45082554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84056901"
                              y3="3.33548701"
                              z3="0.00274786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31182477"
                              y3="2.41224385"
                              z3="0.10546292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.628255"
                              y3="-2.63514826"
                              z3="0.58701423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10589491"
                              y3="-2.70919565"
                              z3="-1.11368943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.184366"
                              y3="-3.4062991"
                              z3="0.12922802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18561824"
                              y3="-3.40496364"
                              z3="0.1281017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62936941"
                              y3="-2.6343631"
                              z3="0.58631985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59140499"
                              y3="0.16602421"
                              z3="1.01301254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81365558"
                              y3="-0.54695654"
                              z3="1.82074899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8593607"
                              y3="1.17377216"
                              z3="1.36066816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25716204"
                              y3="-0.08163806"
                              z3="0.17025444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59118552"
                              y3="0.16334259"
                              z3="1.01590833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.8584649"
                              y3="1.17005019"
                              z3="1.36715244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81383735"
                              y3="-0.55239398"
                              z3="1.82107343">
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                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.2571963"
                              y3="-0.08081318"
                              z3="0.17229093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.0004055"
                              y3="-0.47946453"
                              z3="1.70594509">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06117894"
                              y3="-0.55641127"
                              z3="2.3205287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06008383"
                              y3="-0.55680286"
                              z3="2.32098256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2856,.2493;-.6721,.2431,-1.9142;.6733,.2429,-1.9138;-1.3703,.4199,-2.7286;1.3719,.4194,-2.728;1.1124,-.1518,-.6479;-1.112,-.1514,-.6485;-2.4573,-.0651,-.231;-3.171,-1.2444,.0553;-3.0752,1.1912,-.0979;-4.5002,-1.1449,.4709;-4.4143,1.2463,.3058;-5.1443,.0916,.5967;-5.0542,-2.0619,.6958;-4.8945,2.2242,.4119;2.4575,-.0661,-.2299;3.1707,-1.2457,.0567;3.0758,1.19,-.0962;4.4996,-1.1468,.4729;4.4148,1.2444,.3081;5.1442,.0894,.5991;5.0532,-2.064,.698;4.8953,2.2222,.4145;2.4954,-2.5793,-.0921;2.3023,2.4533,-.3708;2.1271,2.5944,-1.4494;-2.4963,-2.5783,-.0931;-2.1065,-2.7084,-1.1145;-2.301,2.4543,-.3723;-1.3108,2.4129,.1044;-2.8392,3.3367,.0011;-2.1255,2.5952,-1.4508;2.8406,3.3355,.0027;1.3118,2.4122,.1055;1.6283,-2.6351,.587;2.1059,-2.7092,-1.1137;3.1844,-3.4063,.1292;-3.1856,-3.405,.1281;-1.6294,-2.6344,.5863;-6.5914,.166,1.013;-6.8137,-.547,1.8207;-6.8594,1.1738,1.3607;-7.2572,-.0816,.1703;6.5912,.1633,1.0159;6.8585,1.1701,1.3672;6.8138,-.5524,1.8211;7.2572,-.0808,.1723;-.0004,-.4795,1.7059;-1.0612,-.5564,2.3205;1.0601,-.5568,2.321;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396445183</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000073224611 0.000017273615 0.002033286892 0.000343771712</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000300000000 0.000200000000</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">147</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00002823"
                              y3="-0.28572396"
                              z3="0.24907199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67214106"
                              y3="0.24301728"
                              z3="-1.91432385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322781"
                              y3="0.24272255"
                              z3="-1.91403785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37030874"
                              y3="0.41977472"
                              z3="-2.72880398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37181909"
                              y3="0.41918353"
                              z3="-2.72821865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11242755"
                              y3="-0.15197144"
                              z3="-0.64814802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11205104"
                              y3="-0.15148013"
                              z3="-0.6486181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45729882"
                              y3="-0.06509975"
                              z3="-0.23110167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17104438"
                              y3="-1.24439971"
                              z3="0.05523818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07507773"
                              y3="1.19121051"
                              z3="-0.09784582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50013353"
                              y3="-1.14485639"
                              z3="0.47099002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41417446"
                              y3="1.2463003"
                              z3="0.30601656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.1442131"
                              y3="0.09163512"
                              z3="0.5969116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05420326"
                              y3="-2.06181482"
                              z3="0.69593705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89435315"
                              y3="2.22424643"
                              z3="0.41214109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45752468"
                              y3="-0.06613174"
                              z3="-0.23003504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17068201"
                              y3="-1.24571546"
                              z3="0.05657404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07570673"
                              y3="1.18994279"
                              z3="-0.09640246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49961817"
                              y3="-1.14669514"
                              z3="0.47295393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41462791"
                              y3="1.24450853"
                              z3="0.30810022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14409743"
                              y3="0.08954556"
                              z3="0.59926257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05323387"
                              y3="-2.06387426"
                              z3="0.69811719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89512031"
                              y3="2.22226808"
                              z3="0.41453121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49551753"
                              y3="-2.57934737"
                              z3="-0.09227067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30213142"
                              y3="2.45326325"
                              z3="-0.3711179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12704464"
                              y3="2.59424303"
                              z3="-1.4497438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49633023"
                              y3="-2.57829696"
                              z3="-0.09326427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10667975"
                              y3="-2.70846786"
                              z3="-1.11473839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30093316"
                              y3="2.45424071"
                              z3="-0.37229252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.3107274"
                              y3="2.41286228"
                              z3="0.1044332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83906814"
                              y3="3.33665635"
                              z3="0.00094757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12526096"
                              y3="2.59506944"
                              z3="-1.45084035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84038284"
                              y3="3.33546575"
                              z3="0.00246678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31167083"
                              y3="2.41216523"
                              z3="0.1051125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62830264"
                              y3="-2.63522535"
                              z3="0.58676719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10614014"
                              y3="-2.7092828"
                              z3="-1.11388114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18449972"
                              y3="-3.40630461"
                              z3="0.12917043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18569495"
                              y3="-3.40497612"
                              z3="0.12802052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62935704"
                              y3="-2.63444233"
                              z3="0.58605671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59124548"
                              y3="0.16616752"
                              z3="1.01337799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81386893"
                              y3="-0.54805496"
                              z3="1.81999526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85862342"
                              y3="1.17354709"
                              z3="1.36270144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25718346"
                              y3="-0.07974546"
                              z3="0.17015881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.5909679"
                              y3="0.16353428"
                              z3="1.01639019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85830309"
                              y3="1.17056197"
                              z3="1.36676677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81319651"
                              y3="-0.55147464"
                              z3="1.82242137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25722497"
                              y3="-0.08163344"
                              z3="0.17320071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00035817"
                              y3="-0.4795862"
                              z3="1.70576022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06111989"
                              y3="-0.55649594"
                              z3="2.32036865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06014027"
                              y3="-0.55695212"
                              z3="2.32077432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2857,.2491;-.6721,.243,-1.9143;.6732,.2427,-1.914;-1.3703,.4198,-2.7288;1.3718,.4192,-2.7282;1.1124,-.152,-.6481;-1.1121,-.1515,-.6486;-2.4573,-.0651,-.2311;-3.171,-1.2444,.0552;-3.0751,1.1912,-.0978;-4.5001,-1.1449,.471;-4.4142,1.2463,.306;-5.1442,.0916,.5969;-5.0542,-2.0618,.6959;-4.8944,2.2242,.4121;2.4575,-.0661,-.23;3.1707,-1.2457,.0566;3.0757,1.1899,-.0964;4.4996,-1.1467,.473;4.4146,1.2445,.3081;5.1441,.0895,.5993;5.0532,-2.0639,.6981;4.8951,2.2223,.4145;2.4955,-2.5793,-.0923;2.3021,2.4533,-.3711;2.127,2.5942,-1.4497;-2.4963,-2.5783,-.0933;-2.1067,-2.7085,-1.1147;-2.3009,2.4542,-.3723;-1.3107,2.4129,.1044;-2.8391,3.3367,.0009;-2.1253,2.5951,-1.4508;2.8404,3.3355,.0025;1.3117,2.4122,.1051;1.6283,-2.6352,.5868;2.1061,-2.7093,-1.1139;3.1845,-3.4063,.1292;-3.1857,-3.405,.128;-1.6294,-2.6344,.5861;-6.5912,.1662,1.0134;-6.8139,-.5481,1.82;-6.8586,1.1735,1.3627;-7.2572,-.0797,.1702;6.591,.1635,1.0164;6.8583,1.1706,1.3668;6.8132,-.5515,1.8224;7.2572,-.0816,.1732;-.0004,-.4796,1.7058;-1.0611,-.5565,2.3204;1.0601,-.557,2.3208;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396457919</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000016379271 0.000003468999 0.001647003021 0.000268337746</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.001098949983 0.000732633322</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">148</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.00003139"
                              y3="-0.28565029"
                              z3="0.24925777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.67213562"
                              y3="0.24310461"
                              z3="-1.91413991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67323221"
                              y3="0.24282791"
                              z3="-1.91384509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.37030242"
                              y3="0.41985852"
                              z3="-2.72862141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37182988"
                              y3="0.41929876"
                              z3="-2.72801894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.11242563"
                              y3="-0.15186038"
                              z3="-0.64795255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11204743"
                              y3="-0.15140185"
                              z3="-0.64843775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.4573147"
                              y3="-0.06506583"
                              z3="-0.2309754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.171057"
                              y3="-1.2443918"
                              z3="0.0552886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07513898"
                              y3="1.19122325"
                              z3="-0.09776917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50019428"
                              y3="-1.1448881"
                              z3="0.4708835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41429028"
                              y3="1.24627356"
                              z3="0.3059376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14433045"
                              y3="0.09158731"
                              z3="0.59672591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05427188"
                              y3="-2.06186313"
                              z3="0.69574592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89451244"
                              y3="2.22420549"
                              z3="0.41200033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45754123"
                              y3="-0.06606917"
                              z3="-0.22988869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17070231"
                              y3="-1.24568458"
                              z3="0.05660432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07576372"
                              y3="1.18998223"
                              z3="-0.09627659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.4996914"
                              y3="-1.14671045"
                              z3="0.47281003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41474758"
                              y3="1.24450277"
                              z3="0.30804703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14422675"
                              y3="0.08951291"
                              z3="0.59905817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05332271"
                              y3="-2.06391028"
                              z3="0.69785533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89528268"
                              y3="2.22224613"
                              z3="0.41443122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49548778"
                              y3="-2.57929337"
                              z3="-0.09222361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30217846"
                              y3="2.4533281"
                              z3="-0.3708529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12690887"
                              y3="2.59432027"
                              z3="-1.44944829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49629217"
                              y3="-2.5782684"
                              z3="-0.0931693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10657286"
                              y3="-2.7084265"
                              z3="-1.11461973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30100503"
                              y3="2.45427757"
                              z3="-0.37214174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31077413"
                              y3="2.41285971"
                              z3="0.10452344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83912181"
                              y3="3.33665919"
                              z3="0.00120021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12539322"
                              y3="2.59520348"
                              z3="-1.45068605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84051561"
                              y3="3.33551236"
                              z3="0.00265067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31179619"
                              y3="2.41225301"
                              z3="0.10554389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62829581"
                              y3="-2.63514849"
                              z3="0.58684273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10607103"
                              y3="-2.70920804"
                              z3="-1.11382093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18445132"
                              y3="-3.4062755"
                              z3="0.1291847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18564725"
                              y3="-3.40496899"
                              z3="0.12807032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.6293589"
                              y3="-2.63438754"
                              z3="0.58620387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59142276"
                              y3="0.16603778"
                              z3="1.01299611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81391867"
                              y3="-0.54769815"
                              z3="1.82006886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85912829"
                              y3="1.17358949"
                              z3="1.36159771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25720893"
                              y3="-0.08064643"
                              z3="0.16988512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59115783"
                              y3="0.16338404"
                              z3="1.01599728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85897466"
                              y3="1.17072232"
                              z3="1.36511977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81309649"
                              y3="-0.55074815"
                              z3="1.82289181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25726594"
                              y3="-0.08315875"
                              z3="0.17307886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00036632"
                              y3="-0.47954873"
                              z3="1.70594112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06113047"
                              y3="-0.55649621"
                              z3="2.32054124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06013114"
                              y3="-0.55691829"
                              z3="2.32095636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2857,.2493;-.6721,.2431,-1.9141;.6732,.2428,-1.9138;-1.3703,.4199,-2.7286;1.3718,.4193,-2.728;1.1124,-.1519,-.648;-1.112,-.1514,-.6484;-2.4573,-.0651,-.231;-3.1711,-1.2444,.0553;-3.0751,1.1912,-.0978;-4.5002,-1.1449,.4709;-4.4143,1.2463,.3059;-5.1443,.0916,.5967;-5.0543,-2.0619,.6957;-4.8945,2.2242,.412;2.4575,-.0661,-.2299;3.1707,-1.2457,.0566;3.0758,1.19,-.0963;4.4997,-1.1467,.4728;4.4147,1.2445,.308;5.1442,.0895,.5991;5.0533,-2.0639,.6979;4.8953,2.2222,.4144;2.4955,-2.5793,-.0922;2.3022,2.4533,-.3709;2.1269,2.5943,-1.4494;-2.4963,-2.5783,-.0932;-2.1066,-2.7084,-1.1146;-2.301,2.4543,-.3721;-1.3108,2.4129,.1045;-2.8391,3.3367,.0012;-2.1254,2.5952,-1.4507;2.8405,3.3355,.0027;1.3118,2.4123,.1055;1.6283,-2.6351,.5868;2.1061,-2.7092,-1.1138;3.1845,-3.4063,.1292;-3.1856,-3.405,.1281;-1.6294,-2.6344,.5862;-6.5914,.166,1.013;-6.8139,-.5477,1.8201;-6.8591,1.1736,1.3616;-7.2572,-.0806,.1699;6.5912,.1634,1.016;6.859,1.1707,1.3651;6.8131,-.5507,1.8229;7.2573,-.0832,.1731;-.0004,-.4795,1.7059;-1.0611,-.5565,2.3205;1.0601,-.5569,2.321;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396462270</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000014687192 0.000002695208 0.001381270773 0.000264973125</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.001225557605 0.000817038403</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">149</scalar>
               <module cmlx:templateRef="molecule">
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                              x3="-0.00002488"
                              y3="-0.28565175"
                              z3="0.2493275">
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                        <atom elementType="C"
                              id="a2"
                              x3="-0.67214162"
                              y3="0.24315487"
                              z3="-1.91405515">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322607"
                              y3="0.24285959"
                              z3="-1.91377502">
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                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3703155"
                              y3="0.41991884"
                              z3="-2.72852972">
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                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37181987"
                              y3="0.41932376"
                              z3="-2.72795543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
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                              x3="1.11242527"
                              y3="-0.15184477"
                              z3="-0.64789023">
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                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11204526"
                              y3="-0.1513507"
                              z3="-0.64834978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45731808"
                              y3="-0.06502837"
                              z3="-0.23089994">
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                        </atom>
                        <atom elementType="C"
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                              x3="-3.1710806"
                              y3="-1.24436758"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07514125"
                              y3="1.19125431"
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                        <atom elementType="C"
                              id="a11"
                              x3="-4.50023703"
                              y3="-1.14487494"
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41432216"
                              y3="1.24629463"
                              z3="0.30595723">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14438111"
                              y3="0.09160199"
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.0543387"
                              y3="-2.06185648"
                              z3="0.69558929">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89455174"
                              y3="2.22422393"
                              z3="0.41201212">
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                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45754858"
                              y3="-0.06605419"
                              z3="-0.22984665">
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                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17073427"
                              y3="-1.24567722"
                              z3="0.05657856">
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                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07576196"
                              y3="1.18999461"
                              z3="-0.09621787">
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                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49973842"
                              y3="-1.1467056"
                              z3="0.47272114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41477128"
                              y3="1.24451389"
                              z3="0.30804171">
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                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14427238"
                              y3="0.08952339"
                              z3="0.59897494">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05339536"
                              y3="-2.0639077"
                              z3="0.69769945">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89530533"
                              y3="2.22225791"
                              z3="0.41442315">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49552626"
                              y3="-2.57928674"
                              z3="-0.09228335">
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                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30215871"
                              y3="2.45334465"
                              z3="-0.37073007">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12690667"
                              y3="2.59440125"
                              z3="-1.44931731">
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                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.4963164"
                              y3="-2.57824114"
                              z3="-0.09321548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10661621"
                              y3="-2.7083761"
                              z3="-1.11467795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30099022"
                              y3="2.45431507"
                              z3="-0.37197171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31080033"
                              y3="2.41289945"
                              z3="0.10478119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83914439"
                              y3="3.33669494"
                              z3="0.00132409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12527868"
                              y3="2.59524123"
                              z3="-1.45050106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84047173"
                              y3="3.33551248"
                              z3="0.00283663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31177047"
                              y3="2.4122271"
                              z3="0.10564411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62831146"
                              y3="-2.63515156"
                              z3="0.5867508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10615217"
                              y3="-2.70919485"
                              z3="-1.11389585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18448359"
                              y3="-3.40626961"
                              z3="0.12914139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18567026"
                              y3="-3.40494683"
                              z3="0.12801404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62937043"
                              y3="-2.63437782"
                              z3="0.58614137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59149692"
                              y3="0.16599291"
                              z3="1.01285108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81368457"
                              y3="-0.54685356"
                              z3="1.82079916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.85962116"
                              y3="1.17386507"
                              z3="1.36021973">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25719018"
                              y3="-0.0820277"
                              z3="0.17005388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59121696"
                              y3="0.1633471"
                              z3="1.01587419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85939738"
                              y3="1.17097733"
                              z3="1.36388188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81286139"
                              y3="-0.54997317"
                              z3="1.82358097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25726126"
                              y3="-0.08441359"
                              z3="0.17325701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00034979"
                              y3="-0.47961995"
                              z3="1.7060019">
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                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06111008"
                              y3="-0.55657001"
                              z3="2.32060879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06015028"
                              y3="-0.55703501"
                              z3="2.32100462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2857,.2493;-.6721,.2432,-1.9141;.6732,.2429,-1.9138;-1.3703,.4199,-2.7285;1.3718,.4193,-2.728;1.1124,-.1518,-.6479;-1.112,-.1514,-.6483;-2.4573,-.065,-.2309;-3.1711,-1.2444,.0553;-3.0751,1.1913,-.0977;-4.5002,-1.1449,.4708;-4.4143,1.2463,.306;-5.1444,.0916,.5967;-5.0543,-2.0619,.6956;-4.8946,2.2242,.412;2.4575,-.0661,-.2298;3.1707,-1.2457,.0566;3.0758,1.19,-.0962;4.4997,-1.1467,.4727;4.4148,1.2445,.308;5.1443,.0895,.599;5.0534,-2.0639,.6977;4.8953,2.2223,.4144;2.4955,-2.5793,-.0923;2.3022,2.4533,-.3707;2.1269,2.5944,-1.4493;-2.4963,-2.5782,-.0932;-2.1066,-2.7084,-1.1147;-2.301,2.4543,-.372;-1.3108,2.4129,.1048;-2.8391,3.3367,.0013;-2.1253,2.5952,-1.4505;2.8405,3.3355,.0028;1.3118,2.4122,.1056;1.6283,-2.6352,.5868;2.1062,-2.7092,-1.1139;3.1845,-3.4063,.1291;-3.1857,-3.4049,.128;-1.6294,-2.6344,.5861;-6.5915,.166,1.0129;-6.8137,-.5469,1.8208;-6.8596,1.1739,1.3602;-7.2572,-.082,.1701;6.5912,.1633,1.0159;6.8594,1.171,1.3639;6.8129,-.55,1.8236;7.2573,-.0844,.1733;-.0003,-.4796,1.706;-1.0611,-.5566,2.3206;1.0602,-.557,2.321;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396465145</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000020287942 0.000003158272 0.002643289933 0.000423354689</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000887226515 0.000591484343</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">150</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-0.0000179"
                              y3="-0.28570422"
                              z3="0.24933082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="-0.6721399"
                              y3="0.24321074"
                              z3="-1.91402483">
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                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="0.67322756"
                              y3="0.24288849"
                              z3="-1.91375664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a4"
                              x3="-1.3703183"
                              y3="0.42001282"
                              z3="-2.72848823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.37181909"
                              y3="0.41936058"
                              z3="-2.72793862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a6"
                              x3="1.1124295"
                              y3="-0.15186377"
                              z3="-0.64788768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a7"
                              x3="-1.11204142"
                              y3="-0.15132299"
                              z3="-0.64832762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.45731256"
                              y3="-0.06498508"
                              z3="-0.23087186">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17112007"
                              y3="-1.24433257"
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                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07510251"
                              y3="1.191297"
                              z3="-0.09759091">
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                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.50027794"
                              y3="-1.14483078"
                              z3="0.47070311">
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                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.41430807"
                              y3="1.24634805"
                              z3="0.30599772">
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                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14439852"
                              y3="0.09166526"
                              z3="0.59660288">
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                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05442354"
                              y3="-2.06181029"
                              z3="0.6953921">
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                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.8945215"
                              y3="2.224283"
                              z3="0.4120688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45755296"
                              y3="-0.06605851"
                              z3="-0.22984145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.1707758"
                              y3="-1.24568285"
                              z3="0.05650985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07573163"
                              y3="1.18999508"
                              z3="-0.09615009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49977813"
                              y3="-1.1467004"
                              z3="0.47264009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41475019"
                              y3="1.24452686"
                              z3="0.30809556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.1442816"
                              y3="0.08954332"
                              z3="0.59895772">
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                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05346781"
                              y3="-2.06389997"
                              z3="0.69755208">
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                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89526196"
                              y3="2.22227744"
                              z3="0.41451368">
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                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49560144"
                              y3="-2.57930125"
                              z3="-0.09243689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30209789"
                              y3="2.45334273"
                              z3="-0.37058959">
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                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12677641"
                              y3="2.59442101"
                              z3="-1.44916054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49638968"
                              y3="-2.57821407"
                              z3="-0.09337654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10676248"
                              y3="-2.70831587"
                              z3="-1.11487255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30093087"
                              y3="2.45435963"
                              z3="-0.37182569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31069579"
                              y3="2.4128594"
                              z3="0.10481694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.8390138"
                              y3="3.3367167"
                              z3="0.001619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12533066"
                              y3="2.595402"
                              z3="-1.45035496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.84042013"
                              y3="3.33550681"
                              z3="0.00296572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31174017"
                              y3="2.41220511"
                              z3="0.10584341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62835082"
                              y3="-2.6352099"
                              z3="0.58654613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10629374"
                              y3="-2.70918283"
                              z3="-1.11407625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18456261"
                              y3="-3.40627799"
                              z3="0.12899699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18574822"
                              y3="-3.40491443"
                              z3="0.12786127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62940059"
                              y3="-2.6343982"
                              z3="0.58592196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59149921"
                              y3="0.16598737"
                              z3="1.01286178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81297914"
                              y3="-0.54506012"
                              z3="1.82260242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.8603483"
                              y3="1.17450431"
                              z3="1.35782764">
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                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25714506"
                              y3="-0.08467099"
                              z3="0.17080238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59121346"
                              y3="0.16334796"
                              z3="1.01590245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85972154"
                              y3="1.17128653"
                              z3="1.36277385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.8125195"
                              y3="-0.54910768"
                              z3="1.82446948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25724679"
                              y3="-0.08565337"
                              z3="0.17364364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="-0.00033648"
                              y3="-0.47977814"
                              z3="1.70599169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06109283"
                              y3="-0.55673562"
                              z3="2.32060416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06016417"
                              y3="-0.55725295"
                              z3="2.32098412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.2857,.2493;-.6721,.2432,-1.914;.6732,.2429,-1.9138;-1.3703,.42,-2.7285;1.3718,.4194,-2.7279;1.1124,-.1519,-.6479;-1.112,-.1513,-.6483;-2.4573,-.065,-.2309;-3.1711,-1.2443,.0552;-3.0751,1.1913,-.0976;-4.5003,-1.1448,.4707;-4.4143,1.2463,.306;-5.1444,.0917,.5966;-5.0544,-2.0618,.6954;-4.8945,2.2243,.4121;2.4576,-.0661,-.2298;3.1708,-1.2457,.0565;3.0757,1.19,-.0962;4.4998,-1.1467,.4726;4.4148,1.2445,.3081;5.1443,.0895,.599;5.0535,-2.0639,.6976;4.8953,2.2223,.4145;2.4956,-2.5793,-.0924;2.3021,2.4533,-.3706;2.1268,2.5944,-1.4492;-2.4964,-2.5782,-.0934;-2.1068,-2.7083,-1.1149;-2.3009,2.4544,-.3718;-1.3107,2.4129,.1048;-2.839,3.3367,.0016;-2.1253,2.5954,-1.4504;2.8404,3.3355,.003;1.3117,2.4122,.1058;1.6284,-2.6352,.5865;2.1063,-2.7092,-1.1141;3.1846,-3.4063,.129;-3.1857,-3.4049,.1279;-1.6294,-2.6344,.5859;-6.5915,.166,1.0129;-6.813,-.5451,1.8226;-6.8603,1.1745,1.3578;-7.2571,-.0847,.1708;6.5912,.1633,1.0159;6.8597,1.1713,1.3628;6.8125,-.5491,1.8245;7.2572,-.0857,.1736;-.0003,-.4798,1.706;-1.0611,-.5567,2.3206;1.0602,-.5573,2.321;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-949.361396467976</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <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">0.000022537525 0.000004083661 0.001483133775 0.000300012696</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000798668015 0.000532445344</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-3.17090071"
                              y3="-1.22784523"
                              z3="-0.11129774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="-3.07541005"
                              y3="1.2069969"
                              z3="0.05386899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-4.49994203"
                              y3="-1.18353201"
                              z3="0.31397507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="-4.4145"
                              y3="1.20878012"
                              z3="0.4615757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="-5.14426136"
                              y3="0.02594231"
                              z3="0.59979848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="-5.05383424"
                              y3="-2.12207417"
                              z3="0.41768015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="-4.89487206"
                              y3="2.16450391"
                              z3="0.69404934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a16"
                              x3="2.45742786"
                              y3="-0.02115317"
                              z3="-0.24185235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.17095165"
                              y3="-1.22783716"
                              z3="-0.11141436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a18"
                              x3="3.07536224"
                              y3="1.20699003"
                              z3="0.05393853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a19"
                              x3="4.49998871"
                              y3="-1.18349985"
                              z3="0.31389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a20"
                              x3="4.41443433"
                              y3="1.20880041"
                              z3="0.46168335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="5.14424577"
                              y3="0.02597565"
                              z3="0.59982328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="5.05391093"
                              y3="-2.12202839"
                              z3="0.41755378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="4.89475641"
                              y3="2.1645234"
                              z3="0.69426623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a24"
                              x3="2.49603541"
                              y3="-2.53091763"
                              z3="-0.43242806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="2.30144112"
                              y3="2.49512949"
                              z3="-0.05382082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="2.12605508"
                              y3="2.77527727"
                              z3="-1.10487498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a27"
                              x3="-2.49594558"
                              y3="-2.53091617"
                              z3="-0.43226599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-2.10652595"
                              y3="-2.52696233"
                              z3="-1.46208221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a29"
                              x3="-2.30158091"
                              y3="2.49518222"
                              z3="-0.05400204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="-1.31123176"
                              y3="2.39231738"
                              z3="0.4130196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a31"
                              x3="-2.83977694"
                              y3="3.32137389"
                              z3="0.43108095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a32"
                              x3="-2.12624728"
                              y3="2.77527329"
                              z3="-1.10508011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a33"
                              x3="2.83959025"
                              y3="3.32132653"
                              z3="0.43130528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a34"
                              x3="1.31111139"
                              y3="2.39214827"
                              z3="0.41322357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a35"
                              x3="1.62896391"
                              y3="-2.6748866"
                              z3="0.23370408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a36"
                              x3="2.10649552"
                              y3="-2.52689615"
                              z3="-1.46219766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a37"
                              x3="3.18523366"
                              y3="-3.37949874"
                              z3="-0.32059638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a38"
                              x3="-3.18508746"
                              y3="-3.37952412"
                              z3="-0.32028988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a39"
                              x3="-1.62879103"
                              y3="-2.67477963"
                              z3="0.23378037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a40"
                              x3="-6.59120209"
                              y3="0.04513691"
                              z3="1.02275592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a41"
                              x3="-6.81195003"
                              y3="-0.76452721"
                              z3="1.73413246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a42"
                              x3="-6.86034566"
                              y3="1.00056206"
                              z3="1.49506031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a43"
                              x3="-7.25713354"
                              y3="-0.09519118"
                              z3="0.15569421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a44"
                              x3="6.59119074"
                              y3="0.04524167"
                              z3="1.02276314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a45"
                              x3="6.85990575"
                              y3="1.00012896"
                              z3="1.49640305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a46"
                              x3="6.81234878"
                              y3="-0.76532681"
                              z3="1.73297519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a47"
                              x3="7.25715758"
                              y3="-0.09351568"
                              z3="0.15547156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a48"
                              x3="0.00006358"
                              y3="-0.6836896"
                              z3="1.62416635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a49"
                              x3="-1.06053927"
                              y3="-0.8401817"
                              z3="2.22375427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a50"
                              x3="1.06071466"
                              y3="-0.84020157"
                              z3="2.22367083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a48" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a6 a16" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a27" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a10 a29" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a40" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a17 a24" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a18 a25" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a23" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a24 a37" order="S"/>
                        <bond atomRefs2="a24 a36" order="S"/>
                        <bond atomRefs2="a24 a35" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a38" order="S"/>
                        <bond atomRefs2="a27 a39" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a47" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                     </bondArray>
                     <formula concise="C21H26BN2">
                        <atomArray count="21 26 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">291.04909999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C21H26BN2/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h7-12H,22H2,1-6H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:40,44,27,29,24,25,2,3,11,12,19,20,13,21,9,10,17,18,8,16,1,48,7,6/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(23,24)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50nC3C3C3HHNNC3C3C3C3C3C3HHC3C3C3C3C3C3HHCCHCHCHHHHHHHHHHCHHHCHHHBHH/rB:;s2;s2;s3;s1s3;s1s2;s7;s8;s8;s9;s10;s11s12;s11;s12;s6;s16;s16;s17;s18;s19s20;s19;s20;s17;s18;s25;s9;s27;s10;s29;s29;s29;s25;s25;s24;s24;s24;s27;s27;s13;s40;s40;s40;s21;s44;s44;s44;s1;s48;s48;/rC:0,-.3019,.2051;-.6727,.5038,-1.871;.6727,.5038,-1.871;-1.3711,.7849,-2.6554;1.3711,.7848,-2.6554;1.1122,-.0522,-.6673;-1.1122,-.0522,-.6672;-2.4574,-.0211,-.2418;-3.1709,-1.2278,-.1113;-3.0754,1.207,.0539;-4.4999,-1.1835,.314;-4.4145,1.2088,.4616;-5.1443,.0259,.5998;-5.0538,-2.1221,.4177;-4.8949,2.1645,.694;2.4574,-.0212,-.2419;3.171,-1.2278,-.1114;3.0754,1.207,.0539;4.5,-1.1835,.3139;4.4144,1.2088,.4617;5.1442,.026,.5998;5.0539,-2.122,.4176;4.8948,2.1645,.6943;2.496,-2.5309,-.4324;2.3014,2.4951,-.0538;2.1261,2.7753,-1.1049;-2.4959,-2.5309,-.4323;-2.1065,-2.527,-1.4621;-2.3016,2.4952,-.054;-1.3112,2.3923,.413;-2.8398,3.3214,.4311;-2.1262,2.7753,-1.1051;2.8396,3.3213,.4313;1.3111,2.3921,.4132;1.629,-2.6749,.2337;2.1065,-2.5269,-1.4622;3.1852,-3.3795,-.3206;-3.1851,-3.3795,-.3203;-1.6288,-2.6748,.2338;-6.5912,.0451,1.0228;-6.812,-.7645,1.7341;-6.8603,1.0006,1.4951;-7.2571,-.0952,.1557;6.5912,.0452,1.0228;6.8599,1.0001,1.4964;6.8123,-.7653,1.733;7.2572,-.0935,.1555;.0001,-.6837,1.6242;-1.0605,-.8402,2.2238;1.0607,-.8402,2.2237;</scalar>
                     </formula>
                  </molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy"
                             dataType="xsd:double"
                             dictRef="cc:energy"
                             units="nonsi:hartree">-949.361396471696</scalar>
                     <scalar cmlx:templateRef="zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.419483665025</scalar>
                     <scalar cmlx:templateRef="elec-zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-948.941912806671</scalar>
                     <scalar cmlx:templateRef="thermal-tr"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.trans"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.rot"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.vib"
                             units="nonsi:hartree">0.441481934123</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.445258672400</scalar>
                     <scalar cmlx:templateRef="enthalpy"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-948.916137799296</scalar>
                     <scalar cmlx:templateRef="entropy-el"
                             dataType="xsd:double"
                             dictRef="cc:s.elect"
                             units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr"
                             dataType="xsd:double"
                             dictRef="cc:s.trans"
                             units="nonsi2:hartree.K-1">0.000068777995</scalar>
                     <scalar cmlx:templateRef="entropy-rot"
                             dataType="xsd:double"
                             dictRef="cc:s.rot"
                             units="nonsi2:hartree.K-1">0.000055645189</scalar>
                     <scalar dataType="xsd:integer"
                             dictRef="cc:symmnumber"
                             units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib"
                             dataType="xsd:double"
                             dictRef="cc:s.vib"
                             units="nonsi2:hartree.K-1">0.000143220840</scalar>
                     <scalar cmlx:templateRef="gibbs-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.365460606536</scalar>
                     <scalar cmlx:templateRef="gibbs"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-948.995935865160</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.00002791"
                        y3="-0.28574288"
                        z3="0.24916181">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.67213555"
                        y3="0.24329923"
                        z3="-1.91416483">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="0.67323203"
                        y3="0.24299705"
                        z3="-1.91387927">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a4"
                        x3="-1.3703045"
                        y3="0.42015902"
                        z3="-2.72862247">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a5"
                        x3="1.37182747"
                        y3="0.41955159"
                        z3="-2.72803753">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a6"
                        x3="1.11242862"
                        y3="-0.15184796"
                        z3="-0.64803635">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.11204831"
                        y3="-0.15134393"
                        z3="-0.64850496">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4573051"
                        y3="-0.06499673"
                        z3="-0.23100788">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.17110582"
                        y3="-1.24434886"
                        z3="0.05509887">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.07507316"
                        y3="1.19128266"
                        z3="-0.09764772">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.50022125"
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