<?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="B"
                              id="a1"
                              x3="1.26563473"
                              y3="0.46158447"
                              z3="1.29298429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.2063863"
                              y3="0.23224147"
                              z3="2.01632566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.73908258"
                              y3="-0.57644541"
                              z3="0.99944912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.62116794"
                              y3="2.6864672"
                              z3="-0.04252067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84936871"
                              y3="0.61065547"
                              z3="-1.19707225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9257849"
                              y3="3.39457899"
                              z3="-1.20779606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.40533868"
                              y3="3.24567581"
                              z3="0.88274509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16461598"
                              y3="1.28117639"
                              z3="-2.38423483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.8242435"
                              y3="-0.49252418"
                              z3="-1.20035577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19594522"
                              y3="2.67682782"
                              z3="-2.37465713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.57612713"
                              y3="1.31065919"
                              z3="-0.03108047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43589696"
                              y3="3.2120603"
                              z3="-3.28771618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.46053966"
                              y3="0.51528603"
                              z3="-3.66041925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.2941163"
                              y3="-0.1615072"
                              z3="-3.5091751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59487576"
                              y3="-0.06466678"
                              z3="-3.96199409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71299596"
                              y3="1.19999801"
                              z3="-4.46295253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.9653121"
                              y3="4.9098042"
                              z3="-1.21097703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72420433"
                              y3="5.26675506"
                              z3="-1.89924333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.00524003"
                              y3="5.3109457"
                              z3="-1.52179493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.19172807"
                              y3="5.28426381"
                              z3="-0.22031487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.2656,.4616,1.293;2.2064,.2322,2.0163;.7391,-.5764,.9994;1.6212,2.6865,-.0425;1.8494,.6107,-1.1971;1.9258,3.3946,-1.2078;1.4053,3.2457,.8827;2.1646,1.2812,-2.3842;1.8242,-.4925,-1.2004;2.1959,2.6768,-2.3747;1.5761,1.3107,-.0311;2.4359,3.2121,-3.2877;2.4605,.5153,-3.6604;3.2941,-.1615,-3.5092;1.5949,-.0647,-3.962;2.713,1.2,-4.463;1.9653,4.9098,-1.211;2.7242,5.2668,-1.8992;1.0052,5.3109,-1.5218;2.1917,5.2843,-.2203;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.407430222460</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">0.109704515269 0.026949273160 0.086309597261 0.018619365268</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="54">-0.009414469 -0.009045575 0.000193176 0.002019922 0.004365541 0.004611415 0.006582059 0.006838174 0.016581766 0.022816307 0.023842152 0.030296718 0.035931599 0.036107050 0.041778303 0.057234530 0.060381324 0.068596141 0.076998122 0.079081607 0.091810768 0.092284209 0.098154409 0.098900602 0.102197046 0.114125970 0.128247079 0.136925126 0.149480563 0.178543989 0.181811748 0.227000234 0.244035852 0.247133309 0.264645376 0.309836089 0.337778425 0.422525997 0.532814972 0.559412479 0.588791018 0.601473137 0.682432401 0.708985376 0.771266697 0.939233862 1.006657967 1.008620427 1.019685984 1.022509386 1.082750484 1.093127878 1.248856818 1.350407365</array>
            </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="B"
                              id="a1"
                              x3="1.33677136"
                              y3="0.42375763"
                              z3="1.20667469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.1974844"
                              y3="0.28252988"
                              z3="2.04163516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.69993286"
                              y3="-0.56851637"
                              z3="0.99847286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.62329372"
                              y3="2.67746369"
                              z3="-0.04295509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.8419036"
                              y3="0.62222329"
                              z3="-1.19006375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92465026"
                              y3="3.39426873"
                              z3="-1.20113866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.40760213"
                              y3="3.22617085"
                              z3="0.88213607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16416663"
                              y3="1.27813853"
                              z3="-2.38066011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.81680204"
                              y3="-0.4774926"
                              z3="-1.18348348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19371886"
                              y3="2.67321845"
                              z3="-2.36684466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.57289871"
                              y3="1.31158058"
                              z3="-0.0336727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43596283"
                              y3="3.21198593"
                              z3="-3.28649633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.45823147"
                              y3="0.51772718"
                              z3="-3.64876129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.2989513"
                              y3="-0.16811256"
                              z3="-3.50729715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58931786"
                              y3="-0.0698539"
                              z3="-3.96223968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71332395"
                              y3="1.20322298"
                              z3="-4.4632682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96511071"
                              y3="4.89927132"
                              z3="-1.20602467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72692699"
                              y3="5.265716"
                              z3="-1.90207892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99958252"
                              y3="5.3112127"
                              z3="-1.52305594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.19197264"
                              y3="5.28932404"
                              z3="-0.21167849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.3368,.4238,1.2067;2.1975,.2825,2.0416;.6999,-.5685,.9985;1.6233,2.6775,-.043;1.8419,.6222,-1.1901;1.9247,3.3943,-1.2011;1.4076,3.2262,.8821;2.1642,1.2781,-2.3807;1.8168,-.4775,-1.1835;2.1937,2.6732,-2.3668;1.5729,1.3116,-.0337;2.436,3.212,-3.2865;2.4582,.5177,-3.6488;3.299,-.1681,-3.5073;1.5893,-.0699,-3.9622;2.7133,1.2032,-4.4633;1.9651,4.8993,-1.206;2.7269,5.2657,-1.9021;.9996,5.3112,-1.5231;2.192,5.2893,-.2117;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.428608092924</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">0.057809896817 0.014593243423 0.131082677002 0.026853795162</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="54">-0.009410590 -0.009036959 0.000256591 0.002024445 0.004366979 0.004613314 0.006593572 0.006849506 0.016583251 0.022834298 0.023844541 0.030869512 0.035936579 0.036170307 0.041989098 0.057236754 0.060358103 0.068637727 0.077013847 0.078995377 0.091522812 0.092225944 0.097940390 0.098750654 0.102195202 0.114477616 0.128238740 0.140173222 0.150032357 0.181225756 0.184206698 0.227631385 0.244713212 0.247470080 0.267003398 0.310278263 0.337913160 0.459914306 0.532689182 0.556473609 0.590083771 0.607558020 0.682154109 0.708907168 0.778619423 0.940677887 1.006672469 1.008632980 1.019671967 1.022621302 1.082871741 1.093389570 1.248668711 1.350417453</array>
            </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="B"
                              id="a1"
                              x3="1.40995058"
                              y3="0.37758386"
                              z3="1.12408209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.18392878"
                              y3="0.41361256"
                              z3="2.07393681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.65653557"
                              y3="-0.55126253"
                              z3="0.97692187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.63487593"
                              y3="2.66282086"
                              z3="-0.04025879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83466633"
                              y3="0.62778313"
                              z3="-1.20702463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92528772"
                              y3="3.39018158"
                              z3="-1.18902624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.42081721"
                              y3="3.17337764"
                              z3="0.90133832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16348659"
                              y3="1.27825788"
                              z3="-2.38983556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.79154354"
                              y3="-0.46380617"
                              z3="-1.16236547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19291457"
                              y3="2.67163238"
                              z3="-2.35954859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.5858726"
                              y3="1.30462892"
                              z3="-0.06206969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43606193"
                              y3="3.21605812"
                              z3="-3.27722942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.45727167"
                              y3="0.51304812"
                              z3="-3.64718283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29968106"
                              y3="-0.17690011"
                              z3="-3.49988002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58445204"
                              y3="-0.07843736"
                              z3="-3.9577344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71389784"
                              y3="1.20037368"
                              z3="-4.46374068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96262957"
                              y3="4.89274235"
                              z3="-1.19181715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72559385"
                              y3="5.25665864"
                              z3="-1.89455822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99360185"
                              y3="5.30106399"
                              z3="-1.51877131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.18553561"
                              y3="5.29441882"
                              z3="-0.19603643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.41,.3776,1.1241;2.1839,.4136,2.0739;.6565,-.5513,.9769;1.6349,2.6628,-.0403;1.8347,.6278,-1.207;1.9253,3.3902,-1.189;1.4208,3.1734,.9013;2.1635,1.2783,-2.3898;1.7915,-.4638,-1.1624;2.1929,2.6716,-2.3595;1.5859,1.3046,-.0621;2.4361,3.2161,-3.2772;2.4573,.513,-3.6472;3.2997,-.1769,-3.4999;1.5845,-.0784,-3.9577;2.7139,1.2004,-4.4637;1.9626,4.8927,-1.1918;2.7256,5.2567,-1.8946;.9936,5.3011,-1.5188;2.1855,5.2944,-.196;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.440988318190</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">0.028089944986 0.006475254858 0.157132983939 0.038730596218</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="54">-0.009407144 -0.009026683 0.000456860 0.002040556 0.004372894 0.004620167 0.006596461 0.006946809 0.016734678 0.022831351 0.023821218 0.030579837 0.035946878 0.036073262 0.041845639 0.057235209 0.060356544 0.068808045 0.077184147 0.078841077 0.092170273 0.094240219 0.098528610 0.101365885 0.102695633 0.114183177 0.128183553 0.142683465 0.151759729 0.179196676 0.181836242 0.228956486 0.245115918 0.247125451 0.262173191 0.310068310 0.338226203 0.480728139 0.536431269 0.556270206 0.602164744 0.632095614 0.682060622 0.708878798 0.780570213 0.946813129 1.006674354 1.008639916 1.019674014 1.022771206 1.082997525 1.093733086 1.248672140 1.350673690</array>
            </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">
                     <atomArray>
                        <atom elementType="B"
                              id="a1"
                              x3="1.43402577"
                              y3="0.39396592"
                              z3="1.10276726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.16269016"
                              y3="0.57074554"
                              z3="2.08151186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.70002464"
                              y3="-0.5324271"
                              z3="0.96925649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.66230015"
                              y3="2.64245685"
                              z3="-0.03535309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.81274843"
                              y3="0.62021529"
                              z3="-1.23658009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93638596"
                              y3="3.38181688"
                              z3="-1.17737914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.47185427"
                              y3="3.11650834"
                              z3="0.93073745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15371354"
                              y3="1.27816625"
                              z3="-2.4091916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.73517713"
                              y3="-0.46802684"
                              z3="-1.18665487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19458897"
                              y3="2.67165597"
                              z3="-2.35833951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.59395734"
                              y3="1.28973587"
                              z3="-0.08332867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43740925"
                              y3="3.22753245"
                              z3="-3.26841804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.44789821"
                              y3="0.50574105"
                              z3="-3.65996357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.30530191"
                              y3="-0.16521708"
                              z3="-3.50381684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58515682"
                              y3="-0.11344789"
                              z3="-3.94731646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.683855"
                              y3="1.18425157"
                              z3="-4.48996612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96087413"
                              y3="4.88222446"
                              z3="-1.16828924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.79497403"
                              y3="5.25453221"
                              z3="-1.78819442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.02046731"
                              y3="5.27446648"
                              z3="-1.60547906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.06520181"
                              y3="5.28894013"
                              z3="-0.14680269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.434,.394,1.1028;2.1627,.5707,2.0815;.7,-.5324,.9693;1.6623,2.6425,-.0354;1.8127,.6202,-1.2366;1.9364,3.3818,-1.1774;1.4719,3.1165,.9307;2.1537,1.2782,-2.4092;1.7352,-.468,-1.1867;2.1946,2.6717,-2.3583;1.594,1.2897,-.0833;2.4374,3.2275,-3.2684;2.4479,.5057,-3.66;3.3053,-.1652,-3.5038;1.5852,-.1134,-3.9473;2.6839,1.1843,-4.49;1.9609,4.8822,-1.1683;2.795,5.2545,-1.7882;1.0205,5.2745,-1.6055;2.0652,5.2889,-.1468;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.444576609779</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">0.031368940645 0.007871004263 0.064808150450 0.018472243709</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="54">-0.039789036 -0.009161353 0.000749940 0.002062809 0.004417052 0.004669170 0.005815430 0.006888511 0.013645149 0.021718678 0.022996772 0.025930518 0.035104801 0.035974084 0.039495669 0.057183782 0.059342854 0.067927764 0.074634764 0.077499298 0.089219903 0.092171512 0.098600342 0.099393530 0.102540680 0.111541351 0.124100136 0.129200784 0.149887277 0.171745391 0.181645384 0.229521651 0.244244764 0.245936320 0.255152697 0.312303887 0.338471385 0.417659532 0.529504128 0.556349348 0.602170260 0.653180562 0.682174023 0.726875215 0.805630634 0.941948771 1.007084448 1.008857048 1.019820695 1.023219639 1.082791981 1.093543871 1.250315896 1.350636861</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="B"
                              id="a1"
                              x3="1.4812982"
                              y3="0.38131988"
                              z3="1.09839059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.12485921"
                              y3="0.63555369"
                              z3="2.04405507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.67467467"
                              y3="-0.50144652"
                              z3="0.96615192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.67209502"
                              y3="2.63264958"
                              z3="-0.03184563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.80858574"
                              y3="0.61917092"
                              z3="-1.25094271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93367201"
                              y3="3.37953768"
                              z3="-1.17030711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.48143327"
                              y3="3.07717054"
                              z3="0.94503011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15543552"
                              y3="1.27857689"
                              z3="-2.41655252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.71856478"
                              y3="-0.46370449"
                              z3="-1.17993399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19545101"
                              y3="2.6717946"
                              z3="-2.35390778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.60887942"
                              y3="1.28579867"
                              z3="-0.09636922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44007617"
                              y3="3.23031557"
                              z3="-3.2603077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.45397794"
                              y3="0.50217469"
                              z3="-3.65995002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.30519411"
                              y3="-0.17673862"
                              z3="-3.49522242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58837923"
                              y3="-0.11174566"
                              z3="-3.95050588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.70079722"
                              y3="1.17917902"
                              z3="-4.48630398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95390561"
                              y3="4.87851131"
                              z3="-1.16028392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.75750169"
                              y3="5.24840369"
                              z3="-1.80991468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.00643665"
                              y3="5.26963492"
                              z3="-1.55835927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.09738735"
                              y3="5.28768001"
                              z3="-0.15372121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4813,.3813,1.0984;2.1249,.6356,2.0441;.6747,-.5014,.9662;1.6721,2.6326,-.0318;1.8086,.6192,-1.2509;1.9337,3.3795,-1.1703;1.4814,3.0772,.945;2.1554,1.2786,-2.4166;1.7186,-.4637,-1.1799;2.1955,2.6718,-2.3539;1.6089,1.2858,-.0964;2.4401,3.2303,-3.2603;2.454,.5022,-3.66;3.3052,-.1767,-3.4952;1.5884,-.1117,-3.9505;2.7008,1.1792,-4.4863;1.9539,4.8785,-1.1603;2.7575,5.2484,-1.8099;1.0064,5.2696,-1.5584;2.0974,5.2877,-.1537;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.445044515408</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">0.022011685196 0.006695753055 0.107913873408 0.026641533580</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="54">-0.009170328 -0.005646585 0.001965130 0.004413142 0.004624252 0.005561988 0.006787915 0.013312335 0.018794988 0.022979570 0.024634432 0.034142124 0.035897429 0.038893720 0.051134663 0.057233726 0.061889529 0.068170046 0.077292199 0.081454310 0.092170760 0.093765871 0.098619167 0.102308516 0.106459209 0.112363538 0.128215681 0.144680111 0.151971618 0.176285189 0.182429998 0.231900319 0.245609976 0.246657512 0.256498535 0.312914567 0.338575142 0.441878111 0.535268462 0.558393885 0.602324121 0.682923200 0.701242952 0.751921002 0.892633287 0.966833797 1.007775260 1.009901300 1.020141419 1.027457419 1.083139329 1.095206815 1.251685373 1.350703490</array>
            </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="B"
                              id="a1"
                              x3="1.45079798"
                              y3="0.40111103"
                              z3="1.10113938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.04847281"
                              y3="0.74346757"
                              z3="2.12150249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.75333163"
                              y3="-0.53432418"
                              z3="0.95693085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.68782373"
                              y3="2.62251031"
                              z3="-0.0334194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.79792649"
                              y3="0.60879786"
                              z3="-1.26681537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93976424"
                              y3="3.37314101"
                              z3="-1.17065719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.51524059"
                              y3="3.06338834"
                              z3="0.94936291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15166256"
                              y3="1.27682911"
                              z3="-2.42771556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.69462461"
                              y3="-0.47483398"
                              z3="-1.21384155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19791833"
                              y3="2.67006871"
                              z3="-2.3588078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.61122339"
                              y3="1.27022246"
                              z3="-0.10488982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44466784"
                              y3="3.234395"
                              z3="-3.26071787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.45485675"
                              y3="0.50102725"
                              z3="-3.67352646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.30011699"
                              y3="-0.18095979"
                              z3="-3.49926693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58930158"
                              y3="-0.10815574"
                              z3="-3.9679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71252111"
                              y3="1.17420316"
                              z3="-4.4981405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95400755"
                              y3="4.87425717"
                              z3="-1.15187932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.73058859"
                              y3="5.25511676"
                              z3="-1.82234989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99501578"
                              y3="5.26194163"
                              z3="-1.50860805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.1287423"
                              y3="5.27163265"
                              z3="-0.15120026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4508,.4011,1.1011;2.0485,.7435,2.1215;.7533,-.5343,.9569;1.6878,2.6225,-.0334;1.7979,.6088,-1.2668;1.9398,3.3731,-1.1707;1.5152,3.0634,.9494;2.1517,1.2768,-2.4277;1.6946,-.4748,-1.2138;2.1979,2.6701,-2.3588;1.6112,1.2702,-.1049;2.4447,3.2344,-3.2607;2.4549,.501,-3.6735;3.3001,-.181,-3.4993;1.5893,-.1082,-3.9679;2.7125,1.1742,-4.4981;1.954,4.8743,-1.1519;2.7306,5.2551,-1.8223;.995,5.2619,-1.5086;2.1287,5.2716,-.1512;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.447223783564</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">0.052844199460 0.008626683069 0.122525241145 0.038423989057</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="54">-0.017480443 -0.009153195 0.001968363 0.004431792 0.004632717 0.005874638 0.006781262 0.014686333 0.019273253 0.023000492 0.024694168 0.034324062 0.035800339 0.039154715 0.042025744 0.057100166 0.058130849 0.067950845 0.068780624 0.077531133 0.086726677 0.092175293 0.096190502 0.098662264 0.102905986 0.114222727 0.119102971 0.128708177 0.150081021 0.173218132 0.181873391 0.225635365 0.245755236 0.246622840 0.260428288 0.313288124 0.338521896 0.424730562 0.538015656 0.569185028 0.604508480 0.671903694 0.718315033 0.795762108 0.946010807 1.007345521 1.009163246 1.019492793 1.024551803 1.081234855 1.093722936 1.156524109 1.257670572 1.350650491</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.35866085"
                              y3="0.48526995"
                              z3="1.12029107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.11635974"
                              y3="0.67609295"
                              z3="2.09843222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.72642236"
                              y3="-0.54936168"
                              z3="1.05012729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7108627"
                              y3="2.62307573"
                              z3="-0.03650991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.80861562"
                              y3="0.59760676"
                              z3="-1.25641731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95322604"
                              y3="3.37021955"
                              z3="-1.17747672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56731213"
                              y3="3.09517119"
                              z3="0.94405603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14642245"
                              y3="1.27767447"
                              z3="-2.42787949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.70231034"
                              y3="-0.49647946"
                              z3="-1.26461454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19886892"
                              y3="2.67117894"
                              z3="-2.36893071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62138487"
                              y3="1.25628824"
                              z3="-0.09483169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44022906"
                              y3="3.24411663"
                              z3="-3.269612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.4490899"
                              y3="0.50377204"
                              z3="-3.68682639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.30926244"
                              y3="-0.15232663"
                              z3="-3.51121798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.5967808"
                              y3="-0.12948921"
                              z3="-3.96235929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.68391901"
                              y3="1.16719355"
                              z3="-4.5276278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95083139"
                              y3="4.87567571"
                              z3="-1.14935359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.80251653"
                              y3="5.27334505"
                              z3="-1.7354515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.00931263"
                              y3="5.24651214"
                              z3="-1.61325883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.00621706"
                              y3="5.26830044"
                              z3="-0.11133919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.3587,.4853,1.1203;2.1164,.6761,2.0984;.7264,-.5494,1.0501;1.7109,2.6231,-.0365;1.8086,.5976,-1.2564;1.9532,3.3702,-1.1775;1.5673,3.0952,.9441;2.1464,1.2777,-2.4279;1.7023,-.4965,-1.2646;2.1989,2.6712,-2.3689;1.6214,1.2563,-.0948;2.4402,3.2441,-3.2696;2.4491,.5038,-3.6868;3.3093,-.1523,-3.5112;1.5968,-.1295,-3.9624;2.6839,1.1672,-4.5276;1.9508,4.8757,-1.1494;2.8025,5.2733,-1.7355;1.0093,5.2465,-1.6133;2.0062,5.2683,-.1113;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.441189039919</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">0.062378969602 0.017154391522 0.049921972208 0.012807888537</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="54">-0.009157644 0.001962062 0.004406556 0.004631020 0.005697830 0.006744212 0.012111731 0.016085052 0.020936358 0.023158752 0.024860120 0.034944343 0.035935038 0.039998268 0.048745531 0.057260120 0.061268521 0.068243490 0.077295424 0.081633904 0.092176493 0.093960731 0.098618342 0.102476724 0.108876140 0.116489997 0.128640151 0.141965074 0.150648067 0.175329000 0.184230932 0.231197495 0.245775912 0.246793608 0.261538272 0.315001577 0.338938937 0.491640345 0.538634075 0.570578292 0.618191769 0.700099599 0.720171832 0.820220491 0.951356488 1.007578271 1.009274857 1.020417498 1.028256002 1.082116795 1.095647258 1.236022948 1.315585757 1.351003659</array>
            </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="B"
                              id="a1"
                              x3="1.40858282"
                              y3="0.44250637"
                              z3="1.12704211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.08518335"
                              y3="0.7145411"
                              z3="2.09990355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.71629984"
                              y3="-0.53017003"
                              z3="1.03586882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.71253229"
                              y3="2.61788077"
                              z3="-0.03857311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.80189072"
                              y3="0.60381603"
                              z3="-1.26881746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95332948"
                              y3="3.37114072"
                              z3="-1.17622707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56919648"
                              y3="3.07469151"
                              z3="0.94460419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14829686"
                              y3="1.27682433"
                              z3="-2.4331758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.69412469"
                              y3="-0.48384438"
                              z3="-1.24783891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19895076"
                              y3="2.67111603"
                              z3="-2.36725414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.61975833"
                              y3="1.26696466"
                              z3="-0.10494524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44018006"
                              y3="3.24062565"
                              z3="-3.26928546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.44992064"
                              y3="0.50342609"
                              z3="-3.68306667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.31197336"
                              y3="-0.15754212"
                              z3="-3.51217435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59672121"
                              y3="-0.13038385"
                              z3="-3.96543991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.6864714"
                              y3="1.1691509"
                              z3="-4.52298503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94962364"
                              y3="4.87113829"
                              z3="-1.14584507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.78808331"
                              y3="5.27246214"
                              z3="-1.74092831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.00881258"
                              y3="5.24409814"
                              z3="-1.5954226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.01867302"
                              y3="5.26539402"
                              z3="-0.11623987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4086,.4425,1.127;2.0852,.7145,2.0999;.7163,-.5302,1.0359;1.7125,2.6179,-.0386;1.8019,.6038,-1.2688;1.9533,3.3711,-1.1762;1.5692,3.0747,.9446;2.1483,1.2768,-2.4332;1.6941,-.4838,-1.2478;2.199,2.6711,-2.3673;1.6198,1.267,-.1049;2.4402,3.2406,-3.2693;2.4499,.5034,-3.6831;3.312,-.1575,-3.5122;1.5967,-.1304,-3.9654;2.6865,1.1692,-4.523;1.9496,4.8711,-1.1458;2.7881,5.2725,-1.7409;1.0088,5.2441,-1.5954;2.0187,5.2654,-.1162;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.447260678919</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">0.016114139436 0.005406310127 0.077180811464 0.018471832668</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="54">-0.009155955 0.001956290 0.004399583 0.004624289 0.005694582 0.006749756 0.011245228 0.016071464 0.019941332 0.023134955 0.024714816 0.034949729 0.035935439 0.039931404 0.048824236 0.057250888 0.061362339 0.068146845 0.077304221 0.082093818 0.092175240 0.093896108 0.098615490 0.102570919 0.109070386 0.113320231 0.128634838 0.140002449 0.150878562 0.168768140 0.185553750 0.229654403 0.245763811 0.246453720 0.259650880 0.312958413 0.338983400 0.465577259 0.538430117 0.568585190 0.625494086 0.700161965 0.721178198 0.807263849 0.940154436 1.007263799 1.009226767 1.018546644 1.022004633 1.082005171 1.096238404 1.210077489 1.278621229 1.350932561</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="B"
                              id="a1"
                              x3="1.43794539"
                              y3="0.4413088"
                              z3="1.10828254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.01455228"
                              y3="0.79172191"
                              z3="2.10919986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.74329783"
                              y3="-0.52086155"
                              z3="1.01138823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7251808"
                              y3="2.61096103"
                              z3="-0.03495258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.78957461"
                              y3="0.60110205"
                              z3="-1.27684693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95563292"
                              y3="3.36523676"
                              z3="-1.17234147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5907788"
                              y3="3.05378682"
                              z3="0.95298221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14484402"
                              y3="1.27278056"
                              z3="-2.43668149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.66926736"
                              y3="-0.48242263"
                              z3="-1.23974851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1987827"
                              y3="2.66660695"
                              z3="-2.36599578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62343456"
                              y3="1.25874337"
                              z3="-0.10677955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43893921"
                              y3="3.23348143"
                              z3="-3.26864949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.45111103"
                              y3="0.50031011"
                              z3="-3.68715354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.33618763"
                              y3="-0.13598479"
                              z3="-3.52703519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.61035092"
                              y3="-0.15692569"
                              z3="-3.95795356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.65730231"
                              y3="1.17730535"
                              z3="-4.52512334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95047017"
                              y3="4.86620803"
                              z3="-1.13801827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.77587014"
                              y3="5.26898212"
                              z3="-1.73802706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.01263884"
                              y3="5.24065315"
                              z3="-1.57092268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.03244332"
                              y3="5.25084258"
                              z3="-0.11642375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4379,.4413,1.1083;2.0146,.7917,2.1092;.7433,-.5209,1.0114;1.7252,2.611,-.035;1.7896,.6011,-1.2768;1.9556,3.3652,-1.1723;1.5908,3.0538,.953;2.1448,1.2728,-2.4367;1.6693,-.4824,-1.2397;2.1988,2.6666,-2.366;1.6234,1.2587,-.1068;2.4389,3.2335,-3.2686;2.4511,.5003,-3.6872;3.3362,-.136,-3.527;1.6104,-.1569,-3.958;2.6573,1.1773,-4.5251;1.9505,4.8662,-1.138;2.7759,5.269,-1.738;1.0126,5.2407,-1.5709;2.0324,5.2508,-.1164;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.448894522511</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">0.019616471014 0.004727884636 0.086379998626 0.026640134693</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="54">-0.009908917 0.001963966 0.004406970 0.004621366 0.005451922 0.006778711 0.011208577 0.014895498 0.018800993 0.023064756 0.024546294 0.034866661 0.035988798 0.039659656 0.053149513 0.057327899 0.061864017 0.067883248 0.077346160 0.082318540 0.092177898 0.093653541 0.098624026 0.102624253 0.108184891 0.120443759 0.128665783 0.150227786 0.153952974 0.172933509 0.185620008 0.234650703 0.246193193 0.248005486 0.263479753 0.313763733 0.339473163 0.444807256 0.538527450 0.576682263 0.659885829 0.696065001 0.738900274 0.813460802 0.944978994 1.007049908 1.009332773 1.016767331 1.021699483 1.082895067 1.098158521 1.226324459 1.274296529 1.354070492</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.45616248"
                              y3="0.43854512"
                              z3="1.11943285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.97384831"
                              y3="0.85920279"
                              z3="2.13448607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.7862411"
                              y3="-0.53617245"
                              z3="1.01308697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74083112"
                              y3="2.60436992"
                              z3="-0.03719672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.79378476"
                              y3="0.5995845"
                              z3="-1.28210091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9578812"
                              y3="3.36225351"
                              z3="-1.17410723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.61688688"
                              y3="3.03708942"
                              z3="0.95607337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14671375"
                              y3="1.27055452"
                              z3="-2.44235946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.66721254"
                              y3="-0.48182151"
                              z3="-1.23683827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19682256"
                              y3="2.66478219"
                              z3="-2.3696361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63974166"
                              y3="1.25455694"
                              z3="-0.11172691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43055462"
                              y3="3.23223632"
                              z3="-3.27347644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.44862499"
                              y3="0.50060624"
                              z3="-3.69401389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.26868161"
                              y3="-0.21008531"
                              z3="-3.51625766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.57232405"
                              y3="-0.07533257"
                              z3="-4.0142085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.74368231"
                              y3="1.17379565"
                              z3="-4.50608431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94124215"
                              y3="4.86159711"
                              z3="-1.1345406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.77196357"
                              y3="5.27613748"
                              z3="-1.71980135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.00593456"
                              y3="5.22658447"
                              z3="-1.58232502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.99947061"
                              y3="5.24535201"
                              z3="-0.10920625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4562,.4385,1.1194;1.9738,.8592,2.1345;.7862,-.5362,1.0131;1.7408,2.6044,-.0372;1.7938,.5996,-1.2821;1.9579,3.3623,-1.1741;1.6169,3.0371,.9561;2.1467,1.2706,-2.4424;1.6672,-.4818,-1.2368;2.1968,2.6648,-2.3696;1.6397,1.2546,-.1117;2.4306,3.2322,-3.2735;2.4486,.5006,-3.694;3.2687,-.2101,-3.5163;1.5723,-.0753,-4.0142;2.7437,1.1738,-4.5061;1.9412,4.8616,-1.1345;2.772,5.2761,-1.7198;1.0059,5.2266,-1.5823;1.9995,5.2454,-.1092;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.449676444304</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">0.026817163299 0.004660645553 0.095716541749 0.030487521585</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="54">0.001962140 0.002450937 0.004459516 0.004630001 0.006311773 0.006781529 0.011310496 0.016718246 0.021789312 0.023265830 0.024913658 0.035078763 0.035981681 0.040156479 0.056894809 0.058280431 0.062481356 0.068360705 0.077375686 0.082689359 0.092181350 0.094077838 0.098659989 0.102670554 0.111005315 0.128445914 0.129878830 0.150647738 0.170940967 0.177471278 0.192339682 0.239666937 0.246677626 0.250653244 0.276402948 0.314560236 0.341941384 0.479155987 0.538579041 0.577364562 0.687569131 0.700817250 0.756802679 0.921025383 0.997348818 1.008720664 1.016970212 1.021737710 1.055178319 1.084244104 1.132551253 1.263770678 1.348040326 1.701125907</array>
            </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="B"
                              id="a1"
                              x3="1.45885846"
                              y3="0.45175344"
                              z3="1.12736735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.90892028"
                              y3="0.92305563"
                              z3="2.15747093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.85160393"
                              y3="-0.55648559"
                              z3="1.00406072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.76509303"
                              y3="2.59942839"
                              z3="-0.03635788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.80359945"
                              y3="0.59439482"
                              z3="-1.28335559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.96244763"
                              y3="3.35885982"
                              z3="-1.17560068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.65836407"
                              y3="3.02882708"
                              z3="0.95998431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14665989"
                              y3="1.26609189"
                              z3="-2.44525727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.67238717"
                              y3="-0.48574141"
                              z3="-1.23552863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19170121"
                              y3="2.66163674"
                              z3="-2.37275211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66320153"
                              y3="1.25125389"
                              z3="-0.10928361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.41417888"
                              y3="3.22943259"
                              z3="-3.27946223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.44243163"
                              y3="0.50034141"
                              z3="-3.70072844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.19294003"
                              y3="-0.29031007"
                              z3="-3.49851229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.52737333"
                              y3="0.0093208"
                              z3="-4.08307674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.83939885"
                              y3="1.17206625"
                              z3="-4.48264211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93019545"
                              y3="4.85682588"
                              z3="-1.13142097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.76458186"
                              y3="5.28503326"
                              z3="-1.70108087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99734245"
                              y3="5.21232123"
                              z3="-1.59099139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.96732572"
                              y3="5.2357303"
                              z3="-0.10363282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4589,.4518,1.1274;1.9089,.9231,2.1575;.8516,-.5565,1.0041;1.7651,2.5994,-.0364;1.8036,.5944,-1.2834;1.9624,3.3589,-1.1756;1.6584,3.0288,.96;2.1467,1.2661,-2.4453;1.6724,-.4857,-1.2355;2.1917,2.6616,-2.3728;1.6632,1.2513,-.1093;2.4142,3.2294,-3.2795;2.4424,.5003,-3.7007;3.1929,-.2903,-3.4985;1.5274,.0093,-4.0831;2.8394,1.1721,-4.4826;1.9302,4.8568,-1.1314;2.7646,5.285,-1.7011;.9973,5.2123,-1.591;1.9673,5.2357,-.1036;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.450543793813</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">0.025106540275 0.006110833477 0.065524638373 0.022557846280</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="54">0.001939695 0.002692667 0.004465124 0.004652745 0.006313394 0.006960942 0.011345283 0.016694745 0.020512511 0.023178790 0.024645916 0.035140640 0.036059647 0.040421192 0.056211388 0.057956426 0.061793845 0.067823053 0.077315482 0.082311636 0.092175728 0.094034085 0.098615491 0.102648483 0.109978219 0.128213032 0.128662099 0.147559865 0.153024535 0.176373966 0.189909562 0.233139423 0.246557874 0.248225221 0.269141180 0.322614284 0.339026360 0.479829434 0.548848987 0.596453667 0.686806467 0.747813357 0.809419017 0.926798457 0.976504605 1.007772698 1.008876617 1.017448331 1.023807637 1.084506373 1.106535802 1.263036097 1.341302746 1.524640628</array>
            </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="B"
                              id="a1"
                              x3="1.44508294"
                              y3="0.47589877"
                              z3="1.13199828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.84339564"
                              y3="0.96871981"
                              z3="2.16491426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.91364909"
                              y3="-0.58259696"
                              z3="1.0092143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.78045538"
                              y3="2.59740325"
                              z3="-0.03602783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.82018142"
                              y3="0.58676538"
                              z3="-1.27821394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.97125044"
                              y3="3.35508449"
                              z3="-1.17563623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.67980746"
                              y3="3.03067299"
                              z3="0.95768525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15623384"
                              y3="1.25986219"
                              z3="-2.44189533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.68853125"
                              y3="-0.49374835"
                              z3="-1.23329977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19959587"
                              y3="2.65673936"
                              z3="-2.37113887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.67832775"
                              y3="1.24734663"
                              z3="-0.10367322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.42051363"
                              y3="3.22437518"
                              z3="-3.27849822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.43419022"
                              y3="0.50095172"
                              z3="-3.707493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.13407122"
                              y3="-0.33925466"
                              z3="-3.51337013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.49437246"
                              y3="0.07445635"
                              z3="-4.12414049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.88350803"
                              y3="1.17037245"
                              z3="-4.46373627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92269499"
                              y3="4.85293154"
                              z3="-1.13020864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.75683568"
                              y3="5.29288153"
                              z3="-1.68919166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.9902362"
                              y3="5.19852453"
                              z3="-1.59625689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.94567131"
                              y3="5.22645015"
                              z3="-0.10183198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4451,.4759,1.132;1.8434,.9687,2.1649;.9136,-.5826,1.0092;1.7805,2.5974,-.036;1.8202,.5868,-1.2782;1.9713,3.3551,-1.1756;1.6798,3.0307,.9577;2.1562,1.2599,-2.4419;1.6885,-.4937,-1.2333;2.1996,2.6567,-2.3711;1.6783,1.2473,-.1037;2.4205,3.2244,-3.2785;2.4342,.501,-3.7075;3.1341,-.3393,-3.5134;1.4944,.0745,-4.1241;2.8835,1.1704,-4.4637;1.9227,4.8529,-1.1302;2.7568,5.2929,-1.6892;.9902,5.1985,-1.5963;1.9457,5.2265,-.1018;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.451576830817</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">0.021260522474 0.005503918639 0.078278152650 0.017585502935</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="54">0.002016189 0.003280434 0.004506545 0.004684711 0.006594045 0.007007561 0.011468722 0.015738340 0.018371693 0.023065134 0.024293309 0.035166506 0.035992679 0.040603414 0.047106454 0.057407052 0.061304108 0.067235944 0.076801820 0.081243525 0.092198327 0.094299770 0.098584657 0.100466639 0.107759445 0.115131261 0.128746797 0.138018472 0.154229354 0.179186623 0.187199474 0.232843188 0.246593184 0.247656762 0.267322014 0.321748746 0.339576492 0.476893464 0.540909203 0.581108505 0.686779537 0.717429449 0.760296898 0.908893731 0.973265989 1.008455603 1.010981908 1.017956472 1.040094288 1.083162330 1.086862672 1.249800162 1.333113255 1.456828514</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.42860658"
                              y3="0.49114823"
                              z3="1.1274824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.76511749"
                              y3="0.98310352"
                              z3="2.16379426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.97942445"
                              y3="-0.61690578"
                              z3="1.01302876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.78187222"
                              y3="2.59962322"
                              z3="-0.03593588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83859721"
                              y3="0.5839618"
                              z3="-1.27384058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.96901324"
                              y3="3.3562404"
                              z3="-1.1766788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.68416075"
                              y3="3.04032146"
                              z3="0.95598751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14969743"
                              y3="1.26143284"
                              z3="-2.44293853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.7263518"
                              y3="-0.49922307"
                              z3="-1.23757371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1868227"
                              y3="2.65888399"
                              z3="-2.37521842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.68605324"
                              y3="1.24360477"
                              z3="-0.09709274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39538278"
                              y3="3.22820907"
                              z3="-3.28531551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.42215525"
                              y3="0.50187951"
                              z3="-3.71146005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.10277277"
                              y3="-0.32926872"
                              z3="-3.5084516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.49932409"
                              y3="0.08126252"
                              z3="-4.12853498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.88523667"
                              y3="1.14534214"
                              z3="-4.46513591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92909301"
                              y3="4.85464073"
                              z3="-1.12804748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.77237303"
                              y3="5.2878424"
                              z3="-1.67734814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.00555709"
                              y3="5.21614293"
                              z3="-1.59977074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.95099303"
                              y3="5.2155944"
                              z3="-0.09775022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4286,.4911,1.1275;1.7651,.9831,2.1638;.9794,-.6169,1.013;1.7819,2.5996,-.0359;1.8386,.584,-1.2738;1.969,3.3562,-1.1767;1.6842,3.0403,.956;2.1497,1.2614,-2.4429;1.7264,-.4992,-1.2376;2.1868,2.6589,-2.3752;1.6861,1.2436,-.0971;2.3954,3.2282,-3.2853;2.4222,.5019,-3.7115;3.1028,-.3293,-3.5085;1.4993,.0813,-4.1285;2.8852,1.1453,-4.4651;1.9291,4.8546,-1.128;2.7724,5.2878,-1.6773;1.0056,5.2161,-1.5998;1.951,5.2156,-.0978;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.452394999248</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">0.041548148227 0.006483011052 0.080324213590 0.025361463889</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="54">0.002039582 0.002909482 0.004516733 0.004914835 0.006598775 0.006955192 0.011479207 0.016598172 0.019586542 0.023379399 0.024678330 0.035114342 0.035908575 0.040190130 0.045583401 0.057495649 0.061317963 0.067921677 0.077439833 0.081784714 0.092363069 0.094346867 0.098651410 0.102662120 0.112117767 0.124431115 0.128841167 0.149122452 0.164427941 0.179702695 0.186026434 0.237040194 0.246423715 0.247299416 0.265983434 0.323455105 0.339902870 0.457471935 0.544884833 0.608984384 0.689469426 0.750066965 0.788984150 0.902812642 0.997640346 1.009907731 1.011029676 1.024501673 1.039520602 1.079769127 1.085562650 1.247410225 1.339717962 1.531972402</array>
            </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="B"
                              id="a1"
                              x3="1.43554289"
                              y3="0.48105294"
                              z3="1.13389414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.68889699"
                              y3="1.00491413"
                              z3="2.18392074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.0460698"
                              y3="-0.65441615"
                              z3="1.00975757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.78005453"
                              y3="2.60087239"
                              z3="-0.03650952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.86740322"
                              y3="0.5838797"
                              z3="-1.26573413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.96882086"
                              y3="3.35716108"
                              z3="-1.17646816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.66873883"
                              y3="3.04510309"
                              z3="0.95013156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16101961"
                              y3="1.26224221"
                              z3="-2.43920733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.77436008"
                              y3="-0.50117097"
                              z3="-1.22832036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.18772089"
                              y3="2.65975736"
                              z3="-2.37443075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.70151489"
                              y3="1.24112156"
                              z3="-0.0918049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.38877498"
                              y3="3.22937729"
                              z3="-3.28636805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.41163185"
                              y3="0.50461654"
                              z3="-3.71400361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.028854"
                              y3="-0.39013992"
                              z3="-3.51433105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.45589236"
                              y3="0.16158673"
                              z3="-4.15629291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.93447465"
                              y3="1.13588892"
                              z3="-4.44775741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92914372"
                              y3="4.85623991"
                              z3="-1.13241168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.77823886"
                              y3="5.28444809"
                              z3="-1.67564579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.01025213"
                              y3="5.21858237"
                              z3="-1.6162185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.94119972"
                              y3="5.2227191"
                              z3="-0.10300019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4355,.4811,1.1339;1.6889,1.0049,2.1839;1.0461,-.6544,1.0098;1.7801,2.6009,-.0365;1.8674,.5839,-1.2657;1.9688,3.3572,-1.1765;1.6687,3.0451,.9501;2.161,1.2622,-2.4392;1.7744,-.5012,-1.2283;2.1877,2.6598,-2.3744;1.7015,1.2411,-.0918;2.3888,3.2294,-3.2864;2.4116,.5046,-3.714;3.0289,-.3901,-3.5143;1.4559,.1616,-4.1563;2.9345,1.1359,-4.4478;1.9291,4.8562,-1.1324;2.7782,5.2844,-1.6756;1.0103,5.2186,-1.6162;1.9412,5.2227,-.103;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.453458226668</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">0.018272214659 0.005919094212 0.107722928593 0.027502747930</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="54">0.002038724 0.002866502 0.004572510 0.004754032 0.006653345 0.006799880 0.011576746 0.016585747 0.020484085 0.023126759 0.025673808 0.034673105 0.035945043 0.039316484 0.044770794 0.057509809 0.061219574 0.067289025 0.077177585 0.081888104 0.092153683 0.094308056 0.098763720 0.102781811 0.107744686 0.127816008 0.129032109 0.143394383 0.152317801 0.179487496 0.194589740 0.232615642 0.245431751 0.247383945 0.260187294 0.331831698 0.339553681 0.431802735 0.549993444 0.611781790 0.689928679 0.759032232 0.835057968 0.869014489 0.945605298 1.006197586 1.011012920 1.018592626 1.050951946 1.084368418 1.091714030 1.179886531 1.267725368 1.359445679</array>
            </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="B"
                              id="a1"
                              x3="1.45612762"
                              y3="0.45970286"
                              z3="1.1482382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.58117406"
                              y3="1.02447625"
                              z3="2.2100455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.12097955"
                              y3="-0.67553552"
                              z3="1.008018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.77396502"
                              y3="2.59997451"
                              z3="-0.03520363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.90227959"
                              y3="0.58158458"
                              z3="-1.25586097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.97508546"
                              y3="3.35425016"
                              z3="-1.17557371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.63512354"
                              y3="3.05102018"
                              z3="0.94549893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.17498101"
                              y3="1.25819226"
                              z3="-2.43366938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.83304432"
                              y3="-0.50776031"
                              z3="-1.21191391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19449262"
                              y3="2.65592632"
                              z3="-2.37153307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.72200545"
                              y3="1.24049477"
                              z3="-0.08441023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39074337"
                              y3="3.22366359"
                              z3="-3.28504395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.39490661"
                              y3="0.50784036"
                              z3="-3.71771661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.96132339"
                              y3="-0.42787406"
                              z3="-3.55094778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.41668118"
                              y3="0.2371831"
                              z3="-4.17728471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.94402588"
                              y3="1.13466984"
                              z3="-4.42818458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93734954"
                              y3="4.85513015"
                              z3="-1.14021984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.80054878"
                              y3="5.28343378"
                              z3="-1.6699805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.02170667"
                              y3="5.20586959"
                              z3="-1.64594618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.92206118"
                              y3="5.24159395"
                              z3="-0.1091119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4561,.4597,1.1482;1.5812,1.0245,2.21;1.121,-.6755,1.008;1.774,2.6,-.0352;1.9023,.5816,-1.2559;1.9751,3.3543,-1.1756;1.6351,3.051,.9455;2.175,1.2582,-2.4337;1.833,-.5078,-1.2119;2.1945,2.6559,-2.3715;1.722,1.2405,-.0844;2.3907,3.2237,-3.285;2.3949,.5078,-3.7177;2.9613,-.4279,-3.5509;1.4167,.2372,-4.1773;2.944,1.1347,-4.4282;1.9373,4.8551,-1.1402;2.8005,5.2834,-1.67;1.0217,5.2059,-1.6459;1.9221,5.2416,-.1091;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.454501606405</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">0.020985989952 0.004678724146 0.120173647827 0.028481131043</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="54">0.002070463 0.003234583 0.004614239 0.004833805 0.006653233 0.007112648 0.011588781 0.017134440 0.020196517 0.023231035 0.025380237 0.035096417 0.035934076 0.039091371 0.044105206 0.057436182 0.062108425 0.068061496 0.077582202 0.081917056 0.092443184 0.094705508 0.099384075 0.102274800 0.113014547 0.127433349 0.129383474 0.149091505 0.164882786 0.181121394 0.195478051 0.237133136 0.245890623 0.247810909 0.253598749 0.328241613 0.339896710 0.392085034 0.552966096 0.625925056 0.694670367 0.754432435 0.817273061 0.860263445 0.952298072 1.009484887 1.012713204 1.021930680 1.071011145 1.084871322 1.115621702 1.195610667 1.261142910 1.357680824</array>
            </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="B"
                              id="a1"
                              x3="1.47807347"
                              y3="0.45161817"
                              z3="1.15436575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.53279243"
                              y3="1.07320166"
                              z3="2.1900879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.24115319"
                              y3="-0.72697192"
                              z3="1.02623134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73915083"
                              y3="2.5995682"
                              z3="-0.04133704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.89641344"
                              y3="0.58190129"
                              z3="-1.25962574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9461282"
                              y3="3.35461467"
                              z3="-1.18109479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5894399"
                              y3="3.05144842"
                              z3="0.93999537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14848641"
                              y3="1.26008153"
                              z3="-2.44092679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.85684836"
                              y3="-0.50898017"
                              z3="-1.20793194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.15954675"
                              y3="2.65785279"
                              z3="-2.37931453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.70632717"
                              y3="1.24032147"
                              z3="-0.08892906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.3539639"
                              y3="3.2259848"
                              z3="-3.29247145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.3857119"
                              y3="0.51016329"
                              z3="-3.71800363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.91308926"
                              y3="-0.43873873"
                              z3="-3.51512426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.42136037"
                              y3="0.26927839"
                              z3="-4.21233475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99959685"
                              y3="1.11484436"
                              z3="-4.4156235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94959277"
                              y3="4.85499237"
                              z3="-1.13645234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.83935119"
                              y3="5.25708384"
                              z3="-1.64813941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.05942476"
                              y3="5.25230807"
                              z3="-1.65113808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.94215369"
                              y3="5.22326387"
                              z3="-0.10303337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4781,.4516,1.1544;1.5328,1.0732,2.1901;1.2412,-.727,1.0262;1.7392,2.5996,-.0413;1.8964,.5819,-1.2596;1.9461,3.3546,-1.1811;1.5894,3.0514,.94;2.1485,1.2601,-2.4409;1.8568,-.509,-1.2079;2.1595,2.6579,-2.3793;1.7063,1.2403,-.0889;2.354,3.226,-3.2925;2.3857,.5102,-3.718;2.9131,-.4387,-3.5151;1.4214,.2693,-4.2123;2.9996,1.1148,-4.4156;1.9496,4.855,-1.1365;2.8394,5.2571,-1.6481;1.0594,5.2523,-1.6511;1.9422,5.2233,-.103;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.455047906573</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">0.015382387197 0.004392614073 0.037387803834 0.011197893972</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="54">0.003174464 0.003610570 0.004779033 0.005225564 0.006514187 0.008618374 0.011912964 0.016132022 0.019792970 0.023209843 0.025047319 0.035451323 0.036496287 0.039295960 0.043248703 0.057165487 0.061681372 0.069856526 0.077725385 0.082138394 0.092465005 0.097460778 0.100224103 0.101653805 0.115070803 0.127756701 0.137793330 0.149090468 0.165450151 0.172952088 0.185924376 0.236623140 0.238441805 0.247494912 0.258348194 0.323482230 0.339743726 0.373806124 0.552751103 0.609595535 0.693980367 0.751020773 0.786086666 0.869179091 0.958857077 1.008246519 1.013488308 1.022730228 1.077526034 1.080403220 1.119182873 1.206992583 1.257653843 1.358008142</array>
            </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="B"
                              id="a1"
                              x3="1.47162491"
                              y3="0.45398197"
                              z3="1.15708495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.49811919"
                              y3="1.05707882"
                              z3="2.17998858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.27161258"
                              y3="-0.72339232"
                              z3="1.02023699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73344727"
                              y3="2.60012672"
                              z3="-0.04105458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.90351953"
                              y3="0.58440803"
                              z3="-1.25841444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95157653"
                              y3="3.3560083"
                              z3="-1.17867591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56889789"
                              y3="3.0508984"
                              z3="0.93914714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15661772"
                              y3="1.26283148"
                              z3="-2.43922713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.86812582"
                              y3="-0.50489162"
                              z3="-1.20632535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.17082792"
                              y3="2.66003743"
                              z3="-2.37622752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.70547983"
                              y3="1.24215986"
                              z3="-0.08986556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.3656921"
                              y3="3.22878289"
                              z3="-3.28892656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.38230802"
                              y3="0.5113952"
                              z3="-3.71716792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.91341773"
                              y3="-0.42837956"
                              z3="-3.53190504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.42570613"
                              y3="0.25979372"
                              z3="-4.17549077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.96220904"
                              y3="1.10392802"
                              z3="-4.43049751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95471466"
                              y3="4.85587496"
                              z3="-1.13538009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.83933333"
                              y3="5.2533512"
                              z3="-1.65109402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.06571821"
                              y3="5.24834504"
                              z3="-1.65061924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.94965643"
                              y3="5.2314978"
                              z3="-0.10638637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4716,.454,1.1571;1.4981,1.0571,2.18;1.2716,-.7234,1.0202;1.7334,2.6001,-.0411;1.9035,.5844,-1.2584;1.9516,3.356,-1.1787;1.5689,3.0509,.9391;2.1566,1.2628,-2.4392;1.8681,-.5049,-1.2063;2.1708,2.66,-2.3762;1.7055,1.2422,-.0899;2.3657,3.2288,-3.2889;2.3823,.5114,-3.7172;2.9134,-.4284,-3.5319;1.4257,.2598,-4.1755;2.9622,1.1039,-4.4305;1.9547,4.8559,-1.1354;2.8393,5.2534,-1.6511;1.0657,5.2483,-1.6506;1.9497,5.2315,-.1064;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.455460428695</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">0.012371278548 0.003770428921 0.080620182095 0.016149799407</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="54">0.003151802 0.003864767 0.004784664 0.005363078 0.007636959 0.009033795 0.012718617 0.015829389 0.019365598 0.023520476 0.025117317 0.035489844 0.036247914 0.038818201 0.044948874 0.057298897 0.061665723 0.069895149 0.077763747 0.082383828 0.092456565 0.097994848 0.100993610 0.104114354 0.116104900 0.126270320 0.130141356 0.149456018 0.166750482 0.178424880 0.189290794 0.236971765 0.241405191 0.248138968 0.256859153 0.330670374 0.339719416 0.425829933 0.553143395 0.619407626 0.694092869 0.753963179 0.854538715 0.906875075 0.955494980 1.009421699 1.020301229 1.056974553 1.079950944 1.101114736 1.117062742 1.186459251 1.257565980 1.358223138</array>
            </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="B"
                              id="a1"
                              x3="1.46523652"
                              y3="0.46846662"
                              z3="1.15725561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.41749901"
                              y3="1.08046105"
                              z3="2.19934179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.31570815"
                              y3="-0.72401919"
                              z3="1.0146639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.75089622"
                              y3="2.59648131"
                              z3="-0.03736738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92106223"
                              y3="0.57937458"
                              z3="-1.25583764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.96259827"
                              y3="3.35305875"
                              z3="-1.17577838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58879317"
                              y3="3.04524209"
                              z3="0.94395937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16547342"
                              y3="1.25914099"
                              z3="-2.43759784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.88518753"
                              y3="-0.50841731"
                              z3="-1.20565283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.17794828"
                              y3="2.65699919"
                              z3="-2.37418822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.72472377"
                              y3="1.23767564"
                              z3="-0.08502477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.36248287"
                              y3="3.22696783"
                              z3="-3.28927383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.37564993"
                              y3="0.51155559"
                              z3="-3.72256003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.88375288"
                              y3="-0.44482912"
                              z3="-3.55024248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.40826448"
                              y3="0.29374228"
                              z3="-4.18858005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.96587627"
                              y3="1.09911607"
                              z3="-4.42798399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95300607"
                              y3="4.85237969"
                              z3="-1.13475768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.83597067"
                              y3="5.25506426"
                              z3="-1.64590142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.06371915"
                              y3="5.23206658"
                              z3="-1.65888401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.93475595"
                              y3="5.23330947"
                              z3="-0.10639046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4652,.4685,1.1573;1.4175,1.0805,2.1993;1.3157,-.724,1.0147;1.7509,2.5965,-.0374;1.9211,.5794,-1.2558;1.9626,3.3531,-1.1758;1.5888,3.0452,.944;2.1655,1.2591,-2.4376;1.8852,-.5084,-1.2057;2.1779,2.657,-2.3742;1.7247,1.2377,-.085;2.3625,3.227,-3.2893;2.3756,.5116,-3.7226;2.8838,-.4448,-3.5502;1.4083,.2937,-4.1886;2.9659,1.0991,-4.428;1.953,4.8524,-1.1348;2.836,5.2551,-1.6459;1.0637,5.2321,-1.6589;1.9348,5.2333,-.1064;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.455690532953</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">0.013345093669 0.003473524995 0.032804100876 0.010212419810</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="54">0.003451241 0.003706585 0.004770975 0.005397813 0.007679061 0.008708953 0.012094208 0.018186332 0.021964713 0.024963735 0.025956025 0.035478730 0.036822164 0.038762501 0.046481137 0.057329263 0.062118354 0.070515088 0.077813064 0.082394865 0.092437743 0.097377741 0.101316580 0.103053874 0.115872553 0.128857707 0.132427356 0.149316066 0.166556281 0.183937501 0.206448737 0.237938829 0.247738621 0.249489293 0.302316836 0.326826568 0.339825250 0.477729963 0.563550355 0.615282038 0.694595801 0.755854368 0.820254331 0.891684007 0.968240582 1.008796979 1.020916629 1.021773339 1.069400115 1.081001238 1.117734574 1.189254985 1.257272066 1.357494671</array>
            </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="B"
                              id="a1"
                              x3="1.46949537"
                              y3="0.46890994"
                              z3="1.16231667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.39991895"
                              y3="1.06849064"
                              z3="2.19306872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.33488483"
                              y3="-0.71464608"
                              z3="1.02519566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.75469382"
                              y3="2.59824355"
                              z3="-0.03817904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.9250505"
                              y3="0.57782598"
                              z3="-1.24979784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.96030224"
                              y3="3.35239093"
                              z3="-1.17939662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.59847387"
                              y3="3.04916549"
                              z3="0.94196904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16149027"
                              y3="1.2543332"
                              z3="-2.43527983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.88954686"
                              y3="-0.50916407"
                              z3="-1.1976975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16994206"
                              y3="2.65299721"
                              z3="-2.3765281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73161307"
                              y3="1.23993233"
                              z3="-0.08033589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.34759768"
                              y3="3.22029971"
                              z3="-3.29546643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.37358945"
                              y3="0.51062864"
                              z3="-3.72235204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.86291031"
                              y3="-0.45991141"
                              z3="-3.54511328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.39804536"
                              y3="0.32527066"
                              z3="-4.22138415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99581388"
                              y3="1.10156116"
                              z3="-4.41399928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95162624"
                              y3="4.850664"
                              z3="-1.13707448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84246703"
                              y3="5.25579923"
                              z3="-1.63801242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.06694659"
                              y3="5.2351846"
                              z3="-1.66822632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.92419646"
                              y3="5.22586064"
                              z3="-0.10450721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4695,.4689,1.1623;1.3999,1.0685,2.1931;1.3349,-.7146,1.0252;1.7547,2.5982,-.0382;1.9251,.5778,-1.2498;1.9603,3.3524,-1.1794;1.5985,3.0492,.942;2.1615,1.2543,-2.4353;1.8895,-.5092,-1.1977;2.1699,2.653,-2.3765;1.7316,1.2399,-.0803;2.3476,3.2203,-3.2955;2.3736,.5106,-3.7224;2.8629,-.4599,-3.5451;1.398,.3253,-4.2214;2.9958,1.1016,-4.414;1.9516,4.8507,-1.1371;2.8425,5.2558,-1.638;1.0669,5.2352,-1.6682;1.9242,5.2259,-.1045;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.455905655995</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">0.013501788620 0.002914070697 0.029247273837 0.006884032088</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="54">0.003480818 0.003693109 0.004761209 0.005581102 0.007872037 0.008557716 0.012196014 0.018571804 0.023209808 0.024974742 0.034959522 0.036699439 0.037443764 0.039504229 0.046778878 0.057362617 0.063104190 0.069867245 0.077800705 0.082449728 0.092560682 0.099007975 0.101789493 0.111031622 0.118666875 0.126677788 0.129143926 0.149318953 0.166178579 0.182954467 0.200301587 0.236321165 0.247711602 0.248821766 0.288635362 0.328220111 0.339840807 0.457742009 0.557830998 0.619266582 0.694575639 0.756458603 0.825313464 0.886211643 0.960067141 1.008700682 1.020782963 1.046111837 1.077640635 1.090556067 1.116800385 1.257056198 1.309794266 1.391115676</array>
            </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="B"
                              id="a1"
                              x3="1.47716929"
                              y3="0.46368321"
                              z3="1.15731856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38643024"
                              y3="1.08367986"
                              z3="2.17787146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.36413211"
                              y3="-0.72402844"
                              z3="1.04138596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74624701"
                              y3="2.59842596"
                              z3="-0.04052717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92095582"
                              y3="0.57801702"
                              z3="-1.25287427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95866834"
                              y3="3.35238882"
                              z3="-1.17969645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5855691"
                              y3="3.04932874"
                              z3="0.9382084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.159623"
                              y3="1.25520122"
                              z3="-2.43681663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.88705969"
                              y3="-0.5097578"
                              z3="-1.2005085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.17139674"
                              y3="2.65363646"
                              z3="-2.37644263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7242641"
                              y3="1.239588"
                              z3="-0.08361587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35812186"
                              y3="3.22078795"
                              z3="-3.29247953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.37039744"
                              y3="0.51054661"
                              z3="-3.72284679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.85855703"
                              y3="-0.45719116"
                              z3="-3.54645369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.40108176"
                              y3="0.32025258"
                              z3="-4.21355102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.98869782"
                              y3="1.09726891"
                              z3="-4.41705915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95396071"
                              y3="4.85166339"
                              z3="-1.13466071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84836946"
                              y3="5.2570364"
                              z3="-1.63098432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07198951"
                              y3="5.24018466"
                              z3="-1.66578285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.9259138"
                              y3="5.22312396"
                              z3="-0.10128513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4772,.4637,1.1573;1.3864,1.0837,2.1779;1.3641,-.724,1.0414;1.7462,2.5984,-.0405;1.921,.578,-1.2529;1.9587,3.3524,-1.1797;1.5856,3.0493,.9382;2.1596,1.2552,-2.4368;1.8871,-.5098,-1.2005;2.1714,2.6536,-2.3764;1.7243,1.2396,-.0836;2.3581,3.2208,-3.2925;2.3704,.5105,-3.7228;2.8586,-.4572,-3.5465;1.4011,.3203,-4.2136;2.9887,1.0973,-4.4171;1.954,4.8517,-1.1347;2.8484,5.257,-1.631;1.072,5.2402,-1.6658;1.9259,5.2231,-.1013;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456118725406</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">0.003873643722 0.001210906749 0.046484125630 0.009928107275</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="54">0.002116042 0.003517719 0.004718523 0.005768125 0.007496354 0.008804275 0.012023022 0.017979395 0.023251232 0.024801991 0.031274563 0.035559446 0.036948987 0.038521022 0.047733129 0.057286798 0.062821957 0.070412811 0.077843208 0.081388698 0.092629457 0.098135492 0.101851082 0.109215579 0.115788639 0.126189131 0.129402246 0.149455940 0.178281580 0.181918447 0.190139133 0.243861709 0.247958804 0.257431817 0.277672186 0.328336039 0.339791988 0.434854477 0.566728366 0.618065402 0.694646079 0.757493009 0.825977876 0.891675147 0.964353124 1.008186356 1.020551294 1.044460113 1.076231258 1.089863160 1.121342126 1.257366548 1.263621275 1.364537830</array>
            </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="B"
                              id="a1"
                              x3="1.47399472"
                              y3="0.46661549"
                              z3="1.15781835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.33994611"
                              y3="1.09063658"
                              z3="2.16676605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.40894594"
                              y3="-0.72539296"
                              z3="1.05866812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74616576"
                              y3="2.5956943"
                              z3="-0.03948421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92766956"
                              y3="0.57622637"
                              z3="-1.25464625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95944236"
                              y3="3.35160456"
                              z3="-1.17733466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58445151"
                              y3="3.04446328"
                              z3="0.94108883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16046189"
                              y3="1.25630191"
                              z3="-2.43840275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.89880777"
                              y3="-0.51254056"
                              z3="-1.20193655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.17072183"
                              y3="2.65474454"
                              z3="-2.37589959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.72737355"
                              y3="1.23575364"
                              z3="-0.08464054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35402225"
                              y3="3.22371272"
                              z3="-3.29159152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.36566909"
                              y3="0.51274255"
                              z3="-3.72566462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.83763913"
                              y3="-0.46423715"
                              z3="-3.54988314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.3979796"
                              y3="0.33527332"
                              z3="-4.21459282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99350636"
                              y3="1.09209248"
                              z3="-4.41679279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.9557892"
                              y3="4.85159154"
                              z3="-1.13334112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.85049682"
                              y3="5.25077819"
                              z3="-1.62784344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07818192"
                              y3="5.24238215"
                              z3="-1.66929438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.92733948"
                              y3="5.22539339"
                              z3="-0.10379331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.474,.4666,1.1578;1.3399,1.0906,2.1668;1.4089,-.7254,1.0587;1.7462,2.5957,-.0395;1.9277,.5762,-1.2546;1.9594,3.3516,-1.1773;1.5845,3.0445,.9411;2.1605,1.2563,-2.4384;1.8988,-.5125,-1.2019;2.1707,2.6547,-2.3759;1.7274,1.2358,-.0846;2.354,3.2237,-3.2916;2.3657,.5127,-3.7257;2.8376,-.4642,-3.5499;1.398,.3353,-4.2146;2.9935,1.0921,-4.4168;1.9558,4.8516,-1.1333;2.8505,5.2508,-1.6278;1.0782,5.2424,-1.6693;1.9273,5.2254,-.1038;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456246462833</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">0.006190372299 0.001055248050 0.064257242062 0.014067316039</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="54">0.002145843 0.003512984 0.004727248 0.005833211 0.007298291 0.008800589 0.012007140 0.019717275 0.023478355 0.025219476 0.027869295 0.035581232 0.036942907 0.038429681 0.047723766 0.057263579 0.062778275 0.070382843 0.077808084 0.082470908 0.092643860 0.099411203 0.108141967 0.108875246 0.116879429 0.127241756 0.132860499 0.149516034 0.178465403 0.180054349 0.192931131 0.244061192 0.249287960 0.258271654 0.272194139 0.328734514 0.340106429 0.438227289 0.569577544 0.620250593 0.695025559 0.770121212 0.828566674 0.891929833 0.969392997 1.006461340 1.021346985 1.074018748 1.086763590 1.102551725 1.157616847 1.249719787 1.268573650 1.363722372</array>
            </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="B"
                              id="a1"
                              x3="1.47641503"
                              y3="0.46917962"
                              z3="1.1583546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.28086513"
                              y3="1.10465659"
                              z3="2.15573146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.47320319"
                              y3="-0.73014107"
                              z3="1.07331421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74210279"
                              y3="2.59499153"
                              z3="-0.0417215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93815379"
                              y3="0.574476"
                              z3="-1.25216062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95901326"
                              y3="3.3503368"
                              z3="-1.17909844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57233934"
                              y3="3.04433102"
                              z3="0.93661905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16121555"
                              y3="1.25405637"
                              z3="-2.43788051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91857968"
                              y3="-0.51452346"
                              z3="-1.19678898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16885088"
                              y3="2.65284278"
                              z3="-2.3770605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73110591"
                              y3="1.23538432"
                              z3="-0.08396819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.34821085"
                              y3="3.22099765"
                              z3="-3.29404389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35822009"
                              y3="0.51161383"
                              z3="-3.72751056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.80949036"
                              y3="-0.47455978"
                              z3="-3.55775027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38655554"
                              y3="0.36246662"
                              z3="-4.22478699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99890882"
                              y3="1.08343554"
                              z3="-4.41102082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.9602655"
                              y3="4.85002456"
                              z3="-1.13214347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86478243"
                              y3="5.24893788"
                              z3="-1.61346521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.08988716"
                              y3="5.24659711"
                              z3="-1.67573455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.92043953"
                              y3="5.21873246"
                              z3="-0.09968518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4764,.4692,1.1584;1.2809,1.1047,2.1557;1.4732,-.7301,1.0733;1.7421,2.595,-.0417;1.9382,.5745,-1.2522;1.959,3.3503,-1.1791;1.5723,3.0443,.9366;2.1612,1.2541,-2.4379;1.9186,-.5145,-1.1968;2.1689,2.6528,-2.3771;1.7311,1.2354,-.084;2.3482,3.221,-3.294;2.3582,.5116,-3.7275;2.8095,-.4746,-3.5578;1.3866,.3625,-4.2248;2.9989,1.0834,-4.411;1.9603,4.85,-1.1321;2.8648,5.2489,-1.6135;1.0899,5.2466,-1.6757;1.9204,5.2187,-.0997;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456283681915</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">0.005300313939 0.001293295777 0.010610858029 0.002893759186</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="54">0.002739691 0.003590640 0.004872533 0.005940440 0.007192864 0.008878669 0.012017350 0.020005407 0.023694766 0.025369857 0.026521616 0.035622905 0.037210101 0.038961977 0.048042380 0.057391508 0.062785162 0.070545773 0.078017262 0.082759143 0.092723872 0.099438382 0.107576315 0.112968149 0.122455825 0.126724614 0.130177877 0.149885299 0.178683955 0.186112514 0.200792766 0.244223809 0.249072406 0.258319383 0.282458043 0.329411335 0.340080980 0.478685368 0.571672498 0.621930025 0.694947260 0.767858088 0.827629586 0.901744652 0.963988529 1.005981997 1.021357015 1.072323989 1.083159934 1.108011160 1.139700225 1.249470357 1.262979176 1.363578952</array>
            </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="B"
                              id="a1"
                              x3="1.47593572"
                              y3="0.46946922"
                              z3="1.15781627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.28105099"
                              y3="1.09748937"
                              z3="2.15742981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.46418038"
                              y3="-0.71953021"
                              z3="1.07262265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74519696"
                              y3="2.59452216"
                              z3="-0.04145693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93882539"
                              y3="0.57471428"
                              z3="-1.25279765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95933867"
                              y3="3.35026989"
                              z3="-1.17939656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57675948"
                              y3="3.04361483"
                              z3="0.93711366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15904826"
                              y3="1.25440909"
                              z3="-2.43909964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91972983"
                              y3="-0.51383548"
                              z3="-1.19806676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16575872"
                              y3="2.65318953"
                              z3="-2.37833862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73403868"
                              y3="1.2353125"
                              z3="-0.08392606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.34116087"
                              y3="3.2217244"
                              z3="-3.29607825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35821496"
                              y3="0.51129858"
                              z3="-3.7277611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.81410665"
                              y3="-0.46922696"
                              z3="-3.55409897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38965379"
                              y3="0.35536182"
                              z3="-4.22449865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99813952"
                              y3="1.08214599"
                              z3="-4.41336713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96098889"
                              y3="4.84968764"
                              z3="-1.13140636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86542046"
                              y3="5.24893632"
                              z3="-1.61245698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09052228"
                              y3="5.2463759"
                              z3="-1.67452105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.92053432"
                              y3="5.21790751"
                              z3="-0.09851204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4759,.4695,1.1578;1.2811,1.0975,2.1574;1.4642,-.7195,1.0726;1.7452,2.5945,-.0415;1.9388,.5747,-1.2528;1.9593,3.3503,-1.1794;1.5768,3.0436,.9371;2.159,1.2544,-2.4391;1.9197,-.5138,-1.1981;2.1658,2.6532,-2.3783;1.734,1.2353,-.0839;2.3412,3.2217,-3.2961;2.3582,.5113,-3.7278;2.8141,-.4692,-3.5541;1.3897,.3554,-4.2245;2.9981,1.0821,-4.4134;1.961,4.8497,-1.1314;2.8654,5.2489,-1.6125;1.0905,5.2464,-1.6745;1.9205,5.2179,-.0985;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456299953767</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">0.002974343621 0.000911802818 0.011215406408 0.003071131062</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="54">0.002734291 0.003934603 0.005062196 0.005924991 0.007580442 0.009810672 0.012066085 0.020071094 0.023796523 0.025317322 0.030711861 0.035627926 0.037335412 0.042513726 0.055120217 0.057596246 0.063148880 0.070508791 0.079759685 0.082635588 0.093184142 0.099694881 0.108914586 0.111768063 0.119240047 0.126230715 0.130359670 0.151500313 0.177209195 0.194650913 0.203639218 0.246209514 0.249836487 0.258515723 0.302509394 0.330463185 0.341899958 0.459981359 0.570737654 0.622047779 0.697459706 0.770447166 0.827744026 0.894298532 0.985579730 1.006152354 1.036368619 1.069322220 1.093178582 1.130234874 1.137242342 1.262105489 1.271903081 1.363771229</array>
            </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="B"
                              id="a1"
                              x3="1.47645465"
                              y3="0.4671414"
                              z3="1.1569541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.28751301"
                              y3="1.09366017"
                              z3="2.15445151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.46863679"
                              y3="-0.72493329"
                              z3="1.06909935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74186358"
                              y3="2.59623316"
                              z3="-0.04144716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93746554"
                              y3="0.57602607"
                              z3="-1.25208772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.96054754"
                              y3="3.3513383"
                              z3="-1.17857182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57039519"
                              y3="3.04599319"
                              z3="0.93624018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.16167655"
                              y3="1.25522926"
                              z3="-2.43745468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91677245"
                              y3="-0.51240484"
                              z3="-1.1979003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.17091962"
                              y3="2.65388496"
                              z3="-2.37632277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73077009"
                              y3="1.2369579"
                              z3="-0.08367564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35237628"
                              y3="3.22199054"
                              z3="-3.2925936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35781374"
                              y3="0.51162481"
                              z3="-3.72642431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.80939154"
                              y3="-0.47542708"
                              z3="-3.55480875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38619205"
                              y3="0.35872736"
                              z3="-4.22060251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99843658"
                              y3="1.08045682"
                              z3="-4.41283544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96043365"
                              y3="4.85079415"
                              z3="-1.132041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86233884"
                              y3="5.25024971"
                              z3="-1.61540422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.08847151"
                              y3="5.24393517"
                              z3="-1.67498752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.92013563"
                              y3="5.22235859"
                              z3="-0.10038804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4765,.4671,1.157;1.2875,1.0937,2.1545;1.4686,-.7249,1.0691;1.7419,2.5962,-.0414;1.9375,.576,-1.2521;1.9605,3.3513,-1.1786;1.5704,3.046,.9362;2.1617,1.2552,-2.4375;1.9168,-.5124,-1.1979;2.1709,2.6539,-2.3763;1.7308,1.237,-.0837;2.3524,3.222,-3.2926;2.3578,.5116,-3.7264;2.8094,-.4754,-3.5548;1.3862,.3587,-4.2206;2.9984,1.0805,-4.4128;1.9604,4.8508,-1.132;2.8623,5.2502,-1.6154;1.0885,5.2439,-1.675;1.9201,5.2224,-.1004;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456317752547</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">0.002711176973 0.000520741915 0.013155926666 0.002922759064</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="54">0.002453600 0.004493781 0.004929689 0.005956222 0.007761099 0.009084002 0.012123412 0.020062259 0.024228627 0.025355505 0.030950833 0.035674306 0.037335534 0.043102073 0.056573572 0.057666922 0.064285933 0.070548197 0.080229848 0.082719024 0.093202928 0.100263349 0.108805373 0.115052841 0.121829220 0.130005937 0.130326175 0.152569189 0.184179526 0.192977588 0.202633741 0.246748867 0.255866760 0.259580735 0.309255825 0.333689702 0.342090912 0.465684671 0.573303975 0.624344739 0.701880781 0.777072956 0.827732708 0.894033370 0.983040881 1.009194828 1.036126017 1.063424152 1.091677507 1.127151479 1.182080257 1.266329156 1.359489602 1.382320854</array>
            </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="B"
                              id="a1"
                              x3="1.4777901"
                              y3="0.4667769"
                              z3="1.15799284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.27775011"
                              y3="1.09394334"
                              z3="2.15425164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.48179271"
                              y3="-0.72563816"
                              z3="1.07278927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7395342"
                              y3="2.59586846"
                              z3="-0.041422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93835077"
                              y3="0.5755946"
                              z3="-1.2517181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95852904"
                              y3="3.35103548"
                              z3="-1.1785356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56710778"
                              y3="3.04545076"
                              z3="0.93642956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1598276"
                              y3="1.2548699"
                              z3="-2.4376726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.92036216"
                              y3="-0.5128843"
                              z3="-1.19690291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1679481"
                              y3="2.65354737"
                              z3="-2.37652652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73057383"
                              y3="1.23643522"
                              z3="-0.08349324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.34804113"
                              y3="3.22187031"
                              z3="-3.29305961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35647098"
                              y3="0.51234201"
                              z3="-3.72697503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.80464692"
                              y3="-0.47486257"
                              z3="-3.55442847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38628532"
                              y3="0.36284273"
                              z3="-4.22551771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00152205"
                              y3="1.08019722"
                              z3="-4.41058795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96175814"
                              y3="4.85053194"
                              z3="-1.1323187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86652849"
                              y3="5.2463659"
                              z3="-1.6137371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09259189"
                              y3="5.24724894"
                              z3="-1.67824724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.92119352"
                              y3="5.22230031"
                              z3="-0.10112088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4778,.4668,1.158;1.2778,1.0939,2.1543;1.4818,-.7256,1.0728;1.7395,2.5959,-.0414;1.9384,.5756,-1.2517;1.9585,3.351,-1.1785;1.5671,3.0455,.9364;2.1598,1.2549,-2.4377;1.9204,-.5129,-1.1969;2.1679,2.6535,-2.3765;1.7306,1.2364,-.0835;2.348,3.2219,-3.2931;2.3565,.5123,-3.727;2.8046,-.4749,-3.5544;1.3863,.3628,-4.2255;3.0015,1.0802,-4.4106;1.9618,4.8505,-1.1323;2.8665,5.2464,-1.6137;1.0926,5.2472,-1.6782;1.9212,5.2223,-.1011;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456324334232</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">0.001244101535 0.000341778853 0.012288403355 0.002504814910</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="54">0.001848251 0.004533453 0.005527336 0.006340441 0.007621547 0.008420793 0.012176531 0.019968271 0.024267815 0.025432929 0.030615585 0.035656045 0.037338139 0.042591362 0.056494413 0.057613022 0.063971640 0.068925340 0.080440232 0.082659042 0.093397750 0.098824099 0.108132421 0.116450485 0.121680414 0.129848433 0.131201561 0.152421304 0.184860301 0.190255425 0.202460473 0.246306638 0.250949646 0.261128563 0.302746567 0.332394922 0.343416032 0.467381976 0.568580063 0.620373000 0.700676558 0.760937018 0.827379726 0.893151771 0.945494783 1.009409948 1.037016009 1.073112459 1.090450038 1.127288558 1.188610526 1.265782730 1.289973165 1.363216244</array>
            </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="B"
                              id="a1"
                              x3="1.47928219"
                              y3="0.46750476"
                              z3="1.15798891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.27221439"
                              y3="1.09364642"
                              z3="2.15395892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.49408112"
                              y3="-0.72509608"
                              z3="1.07450259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73685361"
                              y3="2.59611135"
                              z3="-0.04273094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93822736"
                              y3="0.57611785"
                              z3="-1.25263308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95718561"
                              y3="3.35137987"
                              z3="-1.17972907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5633989"
                              y3="3.04575144"
                              z3="0.9350584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15918093"
                              y3="1.2553462"
                              z3="-2.43874352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.92174444"
                              y3="-0.51237448"
                              z3="-1.19742117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16727694"
                              y3="2.65404444"
                              z3="-2.37782607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.72919401"
                              y3="1.23670459"
                              z3="-0.08461557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.34781847"
                              y3="3.22234368"
                              z3="-3.29438283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35565059"
                              y3="0.51150701"
                              z3="-3.72719844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.79905608"
                              y3="-0.47801957"
                              z3="-3.55279462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38550307"
                              y3="0.36490383"
                              z3="-4.22612847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00467884"
                              y3="1.07539048"
                              z3="-4.41037227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96239211"
                              y3="4.85100755"
                              z3="-1.13155836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86994856"
                              y3="5.24773508"
                              z3="-1.60898588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09525915"
                              y3="5.24993218"
                              z3="-1.67810052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91965847"
                              y3="5.21989975"
                              z3="-0.09908835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4793,.4675,1.158;1.2722,1.0936,2.154;1.4941,-.7251,1.0745;1.7369,2.5961,-.0427;1.9382,.5761,-1.2526;1.9572,3.3514,-1.1797;1.5634,3.0458,.9351;2.1592,1.2553,-2.4387;1.9217,-.5124,-1.1974;2.1673,2.654,-2.3778;1.7292,1.2367,-.0846;2.3478,3.2223,-3.2944;2.3557,.5115,-3.7272;2.7991,-.478,-3.5528;1.3855,.3649,-4.2261;3.0047,1.0754,-4.4104;1.9624,4.851,-1.1316;2.8699,5.2477,-1.609;1.0953,5.2499,-1.6781;1.9197,5.2199,-.0991;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456326819706</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">0.001709407595 0.000379096683 0.012152476502 0.002486478287</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="54">0.001702139 0.004527505 0.005474401 0.007022203 0.007660282 0.008144740 0.012161361 0.019833858 0.024233707 0.025236728 0.030451014 0.035589589 0.037355038 0.042706377 0.055113210 0.057669380 0.065218711 0.067954392 0.081283203 0.082664177 0.093188851 0.095324673 0.110367720 0.117949607 0.122319769 0.130649294 0.140205377 0.152274785 0.179654315 0.188313006 0.202368812 0.247292886 0.250379636 0.262320088 0.302065081 0.337170688 0.344874246 0.469901861 0.563521897 0.622453389 0.702436056 0.749910602 0.827263531 0.885794398 0.925103018 1.026685964 1.070593902 1.083426347 1.095626237 1.130653179 1.194988160 1.264750046 1.342395013 1.363785434</array>
            </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="B"
                              id="a1"
                              x3="1.48141433"
                              y3="0.46661983"
                              z3="1.15868894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.27282079"
                              y3="1.09171224"
                              z3="2.153957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50623359"
                              y3="-0.72595502"
                              z3="1.0771445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73250869"
                              y3="2.5960964"
                              z3="-0.04248997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93521415"
                              y3="0.57605611"
                              z3="-1.25260887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95558366"
                              y3="3.35128554"
                              z3="-1.17903033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55789113"
                              y3="3.04568069"
                              z3="0.93519105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1575089"
                              y3="1.25519701"
                              z3="-2.43838004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91891343"
                              y3="-0.51236774"
                              z3="-1.19725337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16704323"
                              y3="2.65381896"
                              z3="-2.37686128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.72513342"
                              y3="1.23663042"
                              z3="-0.08468897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.3501988"
                              y3="3.2221723"
                              z3="-3.2928414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35520448"
                              y3="0.51230662"
                              z3="-3.72727032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.79629113"
                              y3="-0.47712049"
                              z3="-3.55300236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38611839"
                              y3="0.36768629"
                              z3="-4.23024192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.0065222"
                              y3="1.07597237"
                              z3="-4.40712697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96340084"
                              y3="4.85092029"
                              z3="-1.13224306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87229911"
                              y3="5.24377138"
                              z3="-1.60890178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09861935"
                              y3="5.2511652"
                              z3="-1.68196962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91968522"
                              y3="5.22218797"
                              z3="-0.10087158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4814,.4666,1.1587;1.2728,1.0917,2.154;1.5062,-.726,1.0771;1.7325,2.5961,-.0425;1.9352,.5761,-1.2526;1.9556,3.3513,-1.179;1.5579,3.0457,.9352;2.1575,1.2552,-2.4384;1.9189,-.5124,-1.1973;2.167,2.6538,-2.3769;1.7251,1.2366,-.0847;2.3502,3.2222,-3.2928;2.3552,.5123,-3.7273;2.7963,-.4771,-3.553;1.3861,.3677,-4.2302;3.0065,1.076,-4.4071;1.9634,4.8509,-1.1322;2.8723,5.2438,-1.6089;1.0986,5.2512,-1.682;1.9197,5.2222,-.1009;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456329220603</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">0.001621929708 0.000388861931 0.001945200327 0.000631439799</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="54">0.001945546 0.004522639 0.005674506 0.006599618 0.007612903 0.008464487 0.012399784 0.019731870 0.024104135 0.025447298 0.031606609 0.036608662 0.037390721 0.046598596 0.054353559 0.057685866 0.065142635 0.067128099 0.081775149 0.083044875 0.092457484 0.097026222 0.110485071 0.120568740 0.121032621 0.133251930 0.148834116 0.152669066 0.177705712 0.188489883 0.205527153 0.249016580 0.249984877 0.262597085 0.299348316 0.340851654 0.347250716 0.470507829 0.560574252 0.618018835 0.702968104 0.747242761 0.868933579 0.884423098 0.911253937 1.027890105 1.065944116 1.082715266 1.100599784 1.140650077 1.204751542 1.272522226 1.357927722 1.364841568</array>
            </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="B"
                              id="a1"
                              x3="1.4820096"
                              y3="0.46627645"
                              z3="1.15842782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.27451185"
                              y3="1.0908383"
                              z3="2.15529212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50598395"
                              y3="-0.72568249"
                              z3="1.0751993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73254673"
                              y3="2.59629434"
                              z3="-0.04248462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93464934"
                              y3="0.57634968"
                              z3="-1.25274646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95545032"
                              y3="3.35151772"
                              z3="-1.1790391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55825413"
                              y3="3.04586967"
                              z3="0.93516981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1572368"
                              y3="1.25558182"
                              z3="-2.43852062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91802547"
                              y3="-0.51210089"
                              z3="-1.19765708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16691037"
                              y3="2.65419734"
                              z3="-2.37698361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7248919"
                              y3="1.23681227"
                              z3="-0.08471846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35005316"
                              y3="3.22263374"
                              z3="-3.29298422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35533109"
                              y3="0.5122222"
                              z3="-3.72708794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.79523715"
                              y3="-0.47839516"
                              z3="-3.55187853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38631354"
                              y3="0.36780832"
                              z3="-4.22998429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00832183"
                              y3="1.07478462"
                              z3="-4.4070448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96313881"
                              y3="4.85112386"
                              z3="-1.13212844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87238294"
                              y3="5.24400214"
                              z3="-1.60813121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09876996"
                              y3="5.25122957"
                              z3="-1.68275899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91858591"
                              y3="5.22247286"
                              z3="-0.10074101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.482,.4663,1.1584;1.2745,1.0908,2.1553;1.506,-.7257,1.0752;1.7325,2.5963,-.0425;1.9346,.5763,-1.2527;1.9555,3.3515,-1.179;1.5583,3.0459,.9352;2.1572,1.2556,-2.4385;1.918,-.5121,-1.1977;2.1669,2.6542,-2.377;1.7249,1.2368,-.0847;2.3501,3.2226,-3.293;2.3553,.5122,-3.7271;2.7952,-.4784,-3.5519;1.3863,.3678,-4.23;3.0083,1.0748,-4.407;1.9631,4.8511,-1.1321;2.8724,5.244,-1.6081;1.0988,5.2512,-1.6828;1.9186,5.2225,-.1007;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456332013918</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">0.000873849287 0.000283401542 0.007122601609 0.001290987014</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="54">0.002613278 0.003528089 0.004726328 0.006956278 0.007738324 0.008592509 0.011768340 0.017984360 0.022607584 0.025224291 0.028782884 0.035876465 0.037607897 0.044437281 0.053387132 0.057784706 0.065169284 0.066165898 0.080600337 0.082932118 0.091641818 0.097146886 0.113367719 0.120833132 0.121186256 0.131942524 0.152471114 0.159610269 0.176045315 0.188625632 0.207893175 0.248440366 0.251331528 0.266156867 0.297053258 0.338251312 0.349476097 0.468944398 0.540232849 0.598842178 0.689116816 0.704320247 0.854135945 0.876895764 0.943421524 1.038621192 1.048253442 1.083508592 1.105620651 1.160683527 1.189583603 1.259806108 1.309052920 1.366697413</array>
            </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="B"
                              id="a1"
                              x3="1.48240636"
                              y3="0.46674434"
                              z3="1.15851604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.28163445"
                              y3="1.09061448"
                              z3="2.15765013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50460768"
                              y3="-0.72483107"
                              z3="1.07431489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73169018"
                              y3="2.59635122"
                              z3="-0.0428927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.9326468"
                              y3="0.57635025"
                              z3="-1.25312411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95483659"
                              y3="3.35153706"
                              z3="-1.17941919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55800385"
                              y3="3.04589955"
                              z3="0.93475691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15647948"
                              y3="1.25564933"
                              z3="-2.43876851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91556062"
                              y3="-0.51219658"
                              z3="-1.19814707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16670605"
                              y3="2.65427874"
                              z3="-2.37728912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.72301329"
                              y3="1.23688034"
                              z3="-0.08510661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35061291"
                              y3="3.22266906"
                              z3="-3.29321961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35594269"
                              y3="0.51200468"
                              z3="-3.72708591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.79517899"
                              y3="-0.47895283"
                              z3="-3.55155344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38748306"
                              y3="0.36793574"
                              z3="-4.23095899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.01013638"
                              y3="1.07414636"
                              z3="-4.40601146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96273907"
                              y3="4.85111941"
                              z3="-1.13209364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87318578"
                              y3="5.24448159"
                              z3="-1.60583889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09958052"
                              y3="5.25138891"
                              z3="-1.68400488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91616009"
                              y3="5.22176577"
                              z3="-0.10052417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4824,.4667,1.1585;1.2816,1.0906,2.1577;1.5046,-.7248,1.0743;1.7317,2.5964,-.0429;1.9326,.5764,-1.2531;1.9548,3.3515,-1.1794;1.558,3.0459,.9348;2.1565,1.2556,-2.4388;1.9156,-.5122,-1.1981;2.1667,2.6543,-2.3773;1.723,1.2369,-.0851;2.3506,3.2227,-3.2932;2.3559,.512,-3.7271;2.7952,-.479,-3.5516;1.3875,.3679,-4.231;3.0101,1.0741,-4.406;1.9627,4.8511,-1.1321;2.8732,5.2445,-1.6058;1.0996,5.2514,-1.684;1.9162,5.2218,-.1005;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456336237265</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">0.000930348716 0.000251320828 0.009291880373 0.001861967083</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="54">0.002343126 0.003200684 0.004645908 0.006794237 0.008059249 0.008651288 0.010950591 0.016979060 0.021406150 0.025034068 0.027736286 0.035637220 0.037895004 0.043256195 0.053884047 0.058090282 0.065442138 0.071141339 0.081939853 0.085710165 0.091365127 0.098536569 0.114735340 0.120374390 0.121651686 0.130925392 0.152383982 0.163477814 0.172607131 0.189791934 0.206464047 0.249910625 0.253185725 0.269935930 0.284381557 0.338754419 0.351595886 0.466303838 0.513188224 0.585110670 0.680556689 0.716954010 0.844395076 0.881186077 0.952216399 1.033768718 1.052034517 1.087221055 1.122030255 1.158860678 1.182593014 1.258561055 1.329424451 1.393029570</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.48353069"
                              y3="0.46673629"
                              z3="1.15863017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.29092633"
                              y3="1.09095347"
                              z3="2.16012699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5035997"
                              y3="-0.7246909"
                              z3="1.07366525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73082879"
                              y3="2.5962822"
                              z3="-0.0429514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92985854"
                              y3="0.57626626"
                              z3="-1.25361535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95416428"
                              y3="3.35148877"
                              z3="-1.17941509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55799207"
                              y3="3.04568629"
                              z3="0.93487295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1552163"
                              y3="1.2556343"
                              z3="-2.43892683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91174689"
                              y3="-0.51228249"
                              z3="-1.19893499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16625175"
                              y3="2.65426382"
                              z3="-2.3772576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.72090414"
                              y3="1.23681775"
                              z3="-0.08539036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35110366"
                              y3="3.22265398"
                              z3="-3.29300838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35654137"
                              y3="0.51200017"
                              z3="-3.72701315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.79404721"
                              y3="-0.47963133"
                              z3="-3.55080172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.38903632"
                              y3="0.36993846"
                              z3="-4.23323092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.01336812"
                              y3="1.07341269"
                              z3="-4.40412279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96232118"
                              y3="4.85103993"
                              z3="-1.13218722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87448677"
                              y3="5.24400444"
                              z3="-1.6026864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.10131618"
                              y3="5.25107448"
                              z3="-1.68779859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91136454"
                              y3="5.22218778"
                              z3="-0.10075491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4835,.4667,1.1586;1.2909,1.091,2.1601;1.5036,-.7247,1.0737;1.7308,2.5963,-.043;1.9299,.5763,-1.2536;1.9542,3.3515,-1.1794;1.558,3.0457,.9349;2.1552,1.2556,-2.4389;1.9117,-.5123,-1.1989;2.1663,2.6543,-2.3773;1.7209,1.2368,-.0854;2.3511,3.2227,-3.293;2.3565,.512,-3.727;2.794,-.4796,-3.5508;1.389,.3699,-4.2332;3.0134,1.0734,-4.4041;1.9623,4.851,-1.1322;2.8745,5.244,-1.6027;1.1013,5.2511,-1.6878;1.9114,5.2222,-.1008;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456340558018</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">0.001431040686 0.000279783092 0.011706185682 0.002552810446</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="54">0.002053107 0.003031193 0.004740040 0.006972472 0.007746068 0.008569120 0.009970083 0.015501269 0.021447835 0.024997636 0.027257942 0.035493710 0.037758237 0.042687399 0.054560696 0.058191881 0.065482203 0.071298773 0.082248356 0.084732254 0.095162840 0.097797422 0.116322858 0.119193144 0.122140662 0.130003918 0.152412563 0.161480694 0.168764085 0.189587948 0.208458999 0.250287753 0.253858398 0.269810171 0.273851596 0.339466404 0.349840687 0.465449267 0.509731564 0.580905316 0.684743815 0.720062667 0.851998005 0.886361465 0.975647588 1.028630403 1.068155276 1.093737962 1.122761590 1.162184524 1.210384793 1.277094436 1.330183745 1.405205851</array>
            </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="B"
                              id="a1"
                              x3="1.48541855"
                              y3="0.4668015"
                              z3="1.15930676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.30263251"
                              y3="1.09146917"
                              z3="2.1630486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50290203"
                              y3="-0.72438767"
                              z3="1.07398496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72901281"
                              y3="2.59616051"
                              z3="-0.04327292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92720503"
                              y3="0.57600574"
                              z3="-1.2538453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95220397"
                              y3="3.35130871"
                              z3="-1.17981159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55678316"
                              y3="3.04559689"
                              z3="0.934575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15401297"
                              y3="1.2553163"
                              z3="-2.43893702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.90824784"
                              y3="-0.51258139"
                              z3="-1.19923067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16510901"
                              y3="2.65398401"
                              z3="-2.37736061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.71864063"
                              y3="1.23671034"
                              z3="-0.08562197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35086745"
                              y3="3.22232476"
                              z3="-3.29296782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35726337"
                              y3="0.51211744"
                              z3="-3.72707204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.79116667"
                              y3="-0.48134854"
                              z3="-3.55081702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.39104387"
                              y3="0.37426586"
                              z3="-4.23723363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.01791659"
                              y3="1.07261047"
                              z3="-4.4009919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96140646"
                              y3="4.85083047"
                              z3="-1.13251738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87722209"
                              y3="5.24273249"
                              z3="-1.59723627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.10443484"
                              y3="5.25240797"
                              z3="-1.69332613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.90511499"
                              y3="5.22151132"
                              z3="-0.10147337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4854,.4668,1.1593;1.3026,1.0915,2.163;1.5029,-.7244,1.074;1.729,2.5962,-.0433;1.9272,.576,-1.2538;1.9522,3.3513,-1.1798;1.5568,3.0456,.9346;2.154,1.2553,-2.4389;1.9082,-.5126,-1.1992;2.1651,2.654,-2.3774;1.7186,1.2367,-.0856;2.3509,3.2223,-3.293;2.3573,.5121,-3.7271;2.7912,-.4813,-3.5508;1.391,.3743,-4.2372;3.0179,1.0726,-4.401;1.9614,4.8508,-1.1325;2.8772,5.2427,-1.5972;1.1044,5.2524,-1.6933;1.9051,5.2215,-.1015;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456344224912</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">0.002650434673 0.000398407653 0.008702761004 0.002489444802</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="54">0.001522063 0.002990466 0.004707040 0.007031233 0.007463545 0.009103793 0.009365976 0.015380746 0.021353645 0.025034014 0.027727944 0.035492464 0.037797927 0.042541683 0.054296359 0.058668383 0.065448615 0.070935867 0.082370415 0.084032959 0.093860309 0.102830237 0.115920115 0.118828418 0.122698678 0.131182282 0.152522971 0.159404978 0.168512780 0.188987606 0.210299774 0.250374232 0.254206818 0.269119434 0.275731593 0.340983814 0.349265404 0.464777211 0.510222119 0.578617503 0.686267508 0.723320953 0.854474324 0.890414689 0.980396754 1.047093921 1.079654897 1.099108335 1.121659388 1.159275290 1.222373757 1.280438913 1.343227324 1.492506913</array>
            </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="B"
                              id="a1"
                              x3="1.48711174"
                              y3="0.4668164"
                              z3="1.15961435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.31071006"
                              y3="1.09168875"
                              z3="2.16474787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50380948"
                              y3="-0.72452029"
                              z3="1.07386795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72890494"
                              y3="2.59614069"
                              z3="-0.04320239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92505209"
                              y3="0.57591715"
                              z3="-1.25412638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95207174"
                              y3="3.3512106"
                              z3="-1.17973125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55741918"
                              y3="3.04553485"
                              z3="0.93476733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15265407"
                              y3="1.25519055"
                              z3="-2.43905691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.90496793"
                              y3="-0.51265173"
                              z3="-1.19971034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16471828"
                              y3="2.65385123"
                              z3="-2.37730626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.71757581"
                              y3="1.23669586"
                              z3="-0.08567052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.35100295"
                              y3="3.22212427"
                              z3="-3.29281361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35691424"
                              y3="0.51209159"
                              z3="-3.72710267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.78624649"
                              y3="-0.48303387"
                              z3="-3.55004634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.39217105"
                              y3="0.37952588"
                              z3="-4.24101349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.02318013"
                              y3="1.07041193"
                              z3="-4.39813528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96084887"
                              y3="4.85070628"
                              z3="-1.13270865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87946047"
                              y3="5.24269309"
                              z3="-1.5913795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.10737308"
                              y3="5.25093372"
                              z3="-1.69973818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.89641223"
                              y3="5.22250941"
                              z3="-0.10205607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4871,.4668,1.1596;1.3107,1.0917,2.1647;1.5038,-.7245,1.0739;1.7289,2.5961,-.0432;1.9251,.5759,-1.2541;1.9521,3.3512,-1.1797;1.5574,3.0455,.9348;2.1527,1.2552,-2.4391;1.905,-.5127,-1.1997;2.1647,2.6539,-2.3773;1.7176,1.2367,-.0857;2.351,3.2221,-3.2928;2.3569,.5121,-3.7271;2.7862,-.483,-3.55;1.3922,.3795,-4.241;3.0232,1.0704,-4.3981;1.9608,4.8507,-1.1327;2.8795,5.2427,-1.5914;1.1074,5.2509,-1.6997;1.8964,5.2225,-.1021;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456347583910</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">0.002687048754 0.000442182466 0.011899677896 0.003590333062</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="54">0.001023434 0.003173206 0.004842551 0.006797923 0.007547629 0.008814451 0.009293146 0.015291605 0.021513396 0.025550441 0.029075369 0.035457658 0.037676998 0.042535650 0.055092333 0.059292075 0.066000178 0.069058391 0.082452529 0.083534337 0.095667309 0.109438834 0.116187954 0.118870987 0.122907934 0.134887179 0.152614550 0.156817654 0.166065264 0.188552850 0.213557147 0.250580103 0.254109867 0.266516566 0.285075546 0.341668489 0.349342464 0.461182719 0.509413947 0.576700262 0.688665805 0.723087836 0.853601382 0.884841753 0.985381728 1.045017764 1.077935168 1.103420682 1.121034389 1.139383394 1.226993163 1.278152003 1.347985456 1.458326695</array>
            </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="B"
                              id="a1"
                              x3="1.48955604"
                              y3="0.46675149"
                              z3="1.16037498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.32129308"
                              y3="1.09240712"
                              z3="2.16703591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50265014"
                              y3="-0.7242991"
                              z3="1.07441742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72867363"
                              y3="2.59591786"
                              z3="-0.04315932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92419394"
                              y3="0.57549369"
                              z3="-1.25394909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.95044647"
                              y3="3.35093835"
                              z3="-1.18000864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55797238"
                              y3="3.04537545"
                              z3="0.93489588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1519286"
                              y3="1.25471411"
                              z3="-2.43883447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.90368934"
                              y3="-0.51308731"
                              z3="-1.19952863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16322084"
                              y3="2.65344357"
                              z3="-2.37736653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.71749761"
                              y3="1.23649587"
                              z3="-0.08538753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.34899454"
                              y3="3.22164924"
                              z3="-3.29300086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35695201"
                              y3="0.51225466"
                              z3="-3.72714247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.77854033"
                              y3="-0.4865274"
                              z3="-3.55059353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.39366616"
                              y3="0.38915647"
                              z3="-4.24621678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.0297553"
                              y3="1.06757575"
                              z3="-4.39387549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95938168"
                              y3="4.85040354"
                              z3="-1.13325686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.8832555"
                              y3="5.24147524"
                              z3="-1.58213204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.11242469"
                              y3="5.25154065"
                              z3="-1.7095715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.88451255"
                              y3="5.22215711"
                              z3="-0.10350078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4896,.4668,1.1604;1.3213,1.0924,2.167;1.5027,-.7243,1.0744;1.7287,2.5959,-.0432;1.9242,.5755,-1.2539;1.9504,3.3509,-1.18;1.558,3.0454,.9349;2.1519,1.2547,-2.4388;1.9037,-.5131,-1.1995;2.1632,2.6534,-2.3774;1.7175,1.2365,-.0854;2.349,3.2216,-3.293;2.357,.5123,-3.7271;2.7785,-.4865,-3.5506;1.3937,.3892,-4.2462;3.0298,1.0676,-4.3939;1.9594,4.8504,-1.1333;2.8833,5.2415,-1.5821;1.1124,5.2515,-1.7096;1.8845,5.2222,-.1035;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456353315857</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">0.002663716165 0.000557434191 0.018326263716 0.005178041939</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="54">0.000793707 0.003242142 0.004838165 0.006411352 0.007455687 0.008634140 0.009461109 0.015227528 0.021429530 0.025465165 0.029262004 0.035485089 0.037623745 0.042485528 0.054865568 0.059346604 0.065530058 0.067221211 0.082252653 0.082687445 0.094333324 0.108507842 0.115303140 0.119292561 0.121911236 0.139606325 0.153204589 0.154753260 0.165962253 0.188059866 0.210637318 0.250651587 0.254468337 0.264454700 0.286770469 0.342903921 0.349290389 0.454117974 0.505884068 0.573652311 0.688920009 0.721291589 0.850656680 0.885896175 0.984719428 1.069507377 1.085637688 1.101847415 1.112741491 1.128307869 1.218304992 1.277078633 1.344968832 1.386724752</array>
            </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="B"
                              id="a1"
                              x3="1.49280908"
                              y3="0.46686597"
                              z3="1.16142884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.33118708"
                              y3="1.09359387"
                              z3="2.16867841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5017071"
                              y3="-0.72441246"
                              z3="1.07557696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73007259"
                              y3="2.59564401"
                              z3="-0.04289971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92478035"
                              y3="0.57494542"
                              z3="-1.25344269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.94941149"
                              y3="3.35053408"
                              z3="-1.18028306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56032914"
                              y3="3.04529657"
                              z3="0.93520672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15127113"
                              y3="1.25399932"
                              z3="-2.43855477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.90405073"
                              y3="-0.51362334"
                              z3="-1.19884268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.16141474"
                              y3="2.65282011"
                              z3="-2.37752785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.71948426"
                              y3="1.23625064"
                              z3="-0.08471133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.34539179"
                              y3="3.22088916"
                              z3="-3.29355568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35585186"
                              y3="0.51236614"
                              z3="-3.72738862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.76503236"
                              y3="-0.49168961"
                              z3="-3.55138588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.39488654"
                              y3="0.40407234"
                              z3="-4.25371421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.03955053"
                              y3="1.06238997"
                              z3="-4.38809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95736562"
                              y3="4.84999908"
                              z3="-1.13394716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.88833552"
                              y3="5.24100883"
                              z3="-1.56820935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.11948663"
                              y3="5.25081099"
                              z3="-1.72358294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.86618629"
                              y3="5.22207526"
                              z3="-0.10555534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4928,.4669,1.1614;1.3312,1.0936,2.1687;1.5017,-.7244,1.0756;1.7301,2.5956,-.0429;1.9248,.5749,-1.2534;1.9494,3.3505,-1.1803;1.5603,3.0453,.9352;2.1513,1.254,-2.4386;1.9041,-.5136,-1.1988;2.1614,2.6528,-2.3775;1.7195,1.2363,-.0847;2.3454,3.2209,-3.2936;2.3559,.5124,-3.7274;2.765,-.4917,-3.5514;1.3949,.4041,-4.2537;3.0396,1.0624,-4.3881;1.9574,4.85,-1.1339;2.8883,5.241,-1.5682;1.1195,5.2508,-1.7236;1.8662,5.2221,-.1056;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456364139420</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">0.003432755922 0.000613871533 0.025702484668 0.007468164861</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="54">0.000524810 0.003476680 0.004835642 0.006175762 0.007460288 0.008524957 0.009499848 0.015270037 0.021311422 0.025540447 0.029270243 0.035602409 0.037560252 0.042586273 0.054521071 0.059366659 0.064026298 0.066474483 0.081319229 0.082743202 0.093391595 0.109266771 0.115004323 0.119250922 0.121836604 0.139915648 0.152622074 0.153550208 0.167293719 0.187510632 0.212243013 0.250619587 0.254191879 0.263918343 0.293109171 0.344772053 0.350421688 0.457076354 0.505639174 0.570890258 0.690557885 0.719634551 0.844917974 0.885015423 0.975222983 1.003940227 1.078538847 1.104218897 1.111051317 1.129888705 1.221479681 1.276382820 1.357644437 1.460202534</array>
            </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="B"
                              id="a1"
                              x3="1.49759381"
                              y3="0.46670689"
                              z3="1.16284626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3405117"
                              y3="1.09452263"
                              z3="2.16985213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50133599"
                              y3="-0.72474011"
                              z3="1.07736096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73251601"
                              y3="2.59531394"
                              z3="-0.04235141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.92767539"
                              y3="0.57426772"
                              z3="-1.25241327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.94793238"
                              y3="3.35006594"
                              z3="-1.18061241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56362807"
                              y3="3.045277"
                              z3="0.93583524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15115126"
                              y3="1.2531103"
                              z3="-2.43802058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.90762921"
                              y3="-0.51425868"
                              z3="-1.19741546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.15874888"
                              y3="2.65206394"
                              z3="-2.37774327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7239311"
                              y3="1.23592442"
                              z3="-0.08347167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.33932363"
                              y3="3.219991"
                              z3="-3.29446014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35390415"
                              y3="0.51262106"
                              z3="-3.72764488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.74346407"
                              y3="-0.4996467"
                              z3="-3.55279645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.39601402"
                              y3="0.42691953"
                              z3="-4.26362463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.05306887"
                              y3="1.05357677"
                              z3="-4.38009886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.95444411"
                              y3="4.84957138"
                              z3="-1.13501493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.89513572"
                              y3="5.24023256"
                              z3="-1.54837235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.13011266"
                              y3="5.25033272"
                              z3="-1.74353257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.8404838"
                              y3="5.22198405"
                              z3="-0.10912205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.4976,.4667,1.1628;1.3405,1.0945,2.1699;1.5013,-.7247,1.0774;1.7325,2.5953,-.0424;1.9277,.5743,-1.2524;1.9479,3.3501,-1.1806;1.5636,3.0453,.9358;2.1512,1.2531,-2.438;1.9076,-.5143,-1.1974;2.1587,2.6521,-2.3777;1.7239,1.2359,-.0835;2.3393,3.22,-3.2945;2.3539,.5126,-3.7276;2.7435,-.4996,-3.5528;1.396,.4269,-4.2636;3.0531,1.0536,-4.3801;1.9544,4.8496,-1.135;2.8951,5.2402,-1.5484;1.1301,5.2503,-1.7435;1.8405,5.222,-.1091;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456380769589</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">0.003334956731 0.000650850841 0.036018012146 0.010771294399</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="54">0.000464945 0.003501889 0.004833586 0.005887101 0.007482181 0.008480887 0.009551934 0.015242128 0.021188469 0.025469302 0.029462652 0.035735430 0.037554503 0.042551164 0.053753378 0.059343614 0.062856977 0.066332959 0.080721614 0.082759447 0.092751661 0.109194078 0.114607123 0.119209721 0.122052548 0.140141084 0.150822565 0.153637901 0.171222105 0.186800137 0.211741493 0.250507520 0.253132940 0.265358362 0.292545583 0.345060454 0.351341540 0.453986260 0.505775981 0.566588582 0.690827129 0.717201389 0.823397175 0.880153046 0.907273164 0.989697158 1.077890202 1.105116126 1.110297101 1.129741972 1.221282545 1.275980369 1.359061725 1.418369975</array>
            </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="B"
                              id="a1"
                              x3="1.50483598"
                              y3="0.46669965"
                              z3="1.16499147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.34921661"
                              y3="1.09518234"
                              z3="2.17104344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50518419"
                              y3="-0.72517703"
                              z3="1.08017628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73575489"
                              y3="2.59489924"
                              z3="-0.0415399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93233102"
                              y3="0.57345889"
                              z3="-1.25084888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.94602145"
                              y3="3.34944627"
                              z3="-1.18096191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56764747"
                              y3="3.04533309"
                              z3="0.93658372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15072168"
                              y3="1.25197452"
                              z3="-2.43736551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.91400761"
                              y3="-0.51501774"
                              z3="-1.19503961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.15488107"
                              y3="2.65109526"
                              z3="-2.37805535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73036994"
                              y3="1.23554906"
                              z3="-0.08170758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.33023343"
                              y3="3.21885754"
                              z3="-3.29586483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.3502282"
                              y3="0.51313772"
                              z3="-3.72833329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.71012172"
                              y3="-0.51049008"
                              z3="-3.55492648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.39790891"
                              y3="0.45926131"
                              z3="-4.27845086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.07297575"
                              y3="1.03975313"
                              z3="-4.36822456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.9506287"
                              y3="4.84902133"
                              z3="-1.13644314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.90488538"
                              y3="5.23910843"
                              z3="-1.51969074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.14618505"
                              y3="5.24959341"
                              z3="-1.77151568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.80446579"
                              y3="5.22215001"
                              z3="-0.11462692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5048,.4667,1.165;1.3492,1.0952,2.171;1.5052,-.7252,1.0802;1.7358,2.5949,-.0415;1.9323,.5735,-1.2508;1.946,3.3494,-1.181;1.5676,3.0453,.9366;2.1507,1.252,-2.4374;1.914,-.515,-1.195;2.1549,2.6511,-2.3781;1.7304,1.2355,-.0817;2.3302,3.2189,-3.2959;2.3502,.5131,-3.7283;2.7101,-.5105,-3.5549;1.3979,.4593,-4.2785;3.073,1.0398,-4.3682;1.9506,4.849,-1.1364;2.9049,5.2391,-1.5197;1.1462,5.2496,-1.7715;1.8045,5.2222,-.1146;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456400485466</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">0.003158081155 0.000737507150 0.034553588020 0.010123118945</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="54">0.000533253 0.003290638 0.004824177 0.005565882 0.007506399 0.008437966 0.009550412 0.015278694 0.021056819 0.025367455 0.029446833 0.035732581 0.037506631 0.042427763 0.052659785 0.059286017 0.061440177 0.066308760 0.079975256 0.082883752 0.092100669 0.109142075 0.114015250 0.119926935 0.122137124 0.140964287 0.148112379 0.153554367 0.171548045 0.185684256 0.203152504 0.250330374 0.251913016 0.266353580 0.290081653 0.343212382 0.351039830 0.429134022 0.504625250 0.562259551 0.690614275 0.719390048 0.760554034 0.878972764 0.894857337 0.988449327 1.077710163 1.105455946 1.109230028 1.131643741 1.221241101 1.269355793 1.324125832 1.359249319</array>
            </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="B"
                              id="a1"
                              x3="1.51126541"
                              y3="0.46630535"
                              z3="1.16654487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3515218"
                              y3="1.09498395"
                              z3="2.17081803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.50603494"
                              y3="-0.72604411"
                              z3="1.08160796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74068839"
                              y3="2.5948137"
                              z3="-0.04063967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.93994412"
                              y3="0.57293266"
                              z3="-1.24896383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.94525748"
                              y3="3.34906864"
                              z3="-1.18142466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57272865"
                              y3="3.0461028"
                              z3="0.93719231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1515785"
                              y3="1.25109816"
                              z3="-2.43664097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.92444745"
                              y3="-0.51549423"
                              z3="-1.19232626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.15150703"
                              y3="2.6503621"
                              z3="-2.37859177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73941258"
                              y3="1.23539143"
                              z3="-0.07957777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.32018124"
                              y3="3.21778984"
                              z3="-3.29779033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34637841"
                              y3="0.5134084"
                              z3="-3.72869545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.67556813"
                              y3="-0.51993584"
                              z3="-3.55720174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.40048165"
                              y3="0.49103438"
                              z3="-4.2905706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.09066112"
                              y3="1.02307811"
                              z3="-4.35734527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94687687"
                              y3="4.84881819"
                              z3="-1.13777785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.90959001"
                              y3="5.23984211"
                              z3="-1.49380441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.1615719"
                              y3="5.24819708"
                              z3="-1.7934985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.77290916"
                              y3="5.22208364"
                              z3="-0.12211442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5113,.4663,1.1665;1.3515,1.095,2.1708;1.506,-.726,1.0816;1.7407,2.5948,-.0406;1.9399,.5729,-1.249;1.9453,3.3491,-1.1814;1.5727,3.0461,.9372;2.1516,1.2511,-2.4366;1.9244,-.5155,-1.1923;2.1515,2.6504,-2.3786;1.7394,1.2354,-.0796;2.3202,3.2178,-3.2978;2.3464,.5134,-3.7287;2.6756,-.5199,-3.5572;1.4005,.491,-4.2906;3.0907,1.0231,-4.3573;1.9469,4.8488,-1.1378;2.9096,5.2398,-1.4938;1.1616,5.2482,-1.7935;1.7729,5.2221,-.1221;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456418859352</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">0.002802493839 0.000690677678 0.046460504734 0.014609013402</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="54">0.000221188 0.003958945 0.004846546 0.005472553 0.007498673 0.008493304 0.009582666 0.017732295 0.022972860 0.025403370 0.030307543 0.035769931 0.037681994 0.043598107 0.053126151 0.059453324 0.064964496 0.067253470 0.080526011 0.083121661 0.092699125 0.109025308 0.116700888 0.122099737 0.123078321 0.142673096 0.152355603 0.158812254 0.163142080 0.185333041 0.194473579 0.251080151 0.254353456 0.260491588 0.292364192 0.339860932 0.350711470 0.437393200 0.509504657 0.565257649 0.697962509 0.721039238 0.733977027 0.881906151 0.940632126 0.989952090 1.080083415 1.105087588 1.108294740 1.132325229 1.206618588 1.226857934 1.289125904 1.359257999</array>
            </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="B"
                              id="a1"
                              x3="1.52285387"
                              y3="0.46682136"
                              z3="1.16895275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.35275153"
                              y3="1.09470041"
                              z3="2.170195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5283085"
                              y3="-0.72566628"
                              z3="1.08661514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74110296"
                              y3="2.59402248"
                              z3="-0.03978366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94471862"
                              y3="0.57262551"
                              z3="-1.24828543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.94025326"
                              y3="3.34882424"
                              z3="-1.181322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57403964"
                              y3="3.04421506"
                              z3="0.93902173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14910542"
                              y3="1.25104096"
                              z3="-2.43700413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.9337217"
                              y3="-0.51572056"
                              z3="-1.19040443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.14433283"
                              y3="2.6504251"
                              z3="-2.37913196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.74502351"
                              y3="1.23479452"
                              z3="-0.07871911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.30700898"
                              y3="3.21841141"
                              z3="-3.29926619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34132717"
                              y3="0.5146016"
                              z3="-3.7298028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.62910763"
                              y3="-0.53221685"
                              z3="-3.55838809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.40520686"
                              y3="0.52835975"
                              z3="-4.30842461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.11493751"
                              y3="1.00069488"
                              z3="-4.34213859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94329085"
                              y3="4.84846148"
                              z3="-1.13839961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.92662468"
                              y3="5.2344884"
                              z3="-1.45343682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.18755195"
                              y3="5.25201749"
                              z3="-1.83310531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.72733738"
                              y3="5.2229354"
                              z3="-0.12797222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5229,.4668,1.169;1.3528,1.0947,2.1702;1.5283,-.7257,1.0866;1.7411,2.594,-.0398;1.9447,.5726,-1.2483;1.9403,3.3488,-1.1813;1.574,3.0442,.939;2.1491,1.251,-2.437;1.9337,-.5157,-1.1904;2.1443,2.6504,-2.3791;1.745,1.2348,-.0787;2.307,3.2184,-3.2993;2.3413,.5146,-3.7298;2.6291,-.5322,-3.5584;1.4052,.5284,-4.3084;3.1149,1.0007,-4.3421;1.9433,4.8485,-1.1384;2.9266,5.2345,-1.4534;1.1876,5.252,-1.8331;1.7273,5.2229,-.128;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456424864658</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">0.004841976657 0.001192735016 0.025069571087 0.006952436435</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="54">0.000656545 0.003625687 0.004859029 0.005360762 0.007475565 0.008491147 0.009400642 0.018327266 0.024076448 0.025910163 0.029551481 0.035378924 0.037574415 0.043585675 0.053139623 0.059387359 0.063697434 0.066588809 0.080508885 0.082882335 0.092669580 0.108979660 0.114586224 0.120228950 0.122649984 0.141232824 0.151621867 0.155487395 0.175128854 0.185193908 0.191688682 0.251071582 0.254792498 0.257869910 0.300888389 0.333763050 0.350133459 0.465221460 0.517421091 0.585968939 0.698994959 0.719396940 0.796063353 0.881242229 0.967766934 0.991654757 1.082411096 1.106439128 1.123296495 1.128206591 1.164848818 1.223155436 1.287658453 1.359303963</array>
            </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="B"
                              id="a1"
                              x3="1.51891933"
                              y3="0.46713206"
                              z3="1.16795901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3419485"
                              y3="1.0937383"
                              z3="2.16957442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.53450844"
                              y3="-0.72505485"
                              z3="1.08591375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73756612"
                              y3="2.59437987"
                              z3="-0.04064255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94112467"
                              y3="0.57332078"
                              z3="-1.24951998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.94133693"
                              y3="3.34930428"
                              z3="-1.18120629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56944017"
                              y3="3.04438572"
                              z3="0.93791306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14843784"
                              y3="1.25193106"
                              z3="-2.4377449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.93006126"
                              y3="-0.51508917"
                              z3="-1.19207766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.14656676"
                              y3="2.65120374"
                              z3="-2.37911399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.73953554"
                              y3="1.23516229"
                              z3="-0.08016466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.31298522"
                              y3="3.21928645"
                              z3="-3.29851557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.3429213"
                              y3="0.51428905"
                              z3="-3.72983296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.64707124"
                              y3="-0.52523857"
                              z3="-3.55686836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.40455803"
                              y3="0.50752461"
                              z3="-4.30140115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.10410736"
                              y3="1.00782279"
                              z3="-4.34817678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94645622"
                              y3="4.84891864"
                              z3="-1.13727226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.92035601"
                              y3="5.23493806"
                              z3="-1.4718471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.17829693"
                              y3="5.252919"
                              z3="-1.81309747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.75240695"
                              y3="5.22296225"
                              z3="-0.12467888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5189,.4671,1.168;1.3419,1.0937,2.1696;1.5345,-.7251,1.0859;1.7376,2.5944,-.0406;1.9411,.5733,-1.2495;1.9413,3.3493,-1.1812;1.5694,3.0444,.9379;2.1484,1.2519,-2.4377;1.9301,-.5151,-1.1921;2.1466,2.6512,-2.3791;1.7395,1.2352,-.0802;2.313,3.2193,-3.2985;2.3429,.5143,-3.7298;2.6471,-.5252,-3.5569;1.4046,.5075,-4.3014;3.1041,1.0078,-4.3482;1.9465,4.8489,-1.1373;2.9204,5.2349,-1.4718;1.1783,5.2529,-1.8131;1.7524,5.223,-.1247;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456445282100</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">0.002169106516 0.000447433259 0.035551642248 0.010023553074</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="54">0.000570884 0.002911462 0.004853787 0.005356332 0.007394030 0.008492971 0.009242494 0.019269379 0.025015424 0.026507681 0.033291545 0.036224568 0.037507065 0.046746793 0.053171042 0.059452346 0.062322611 0.067385841 0.080430802 0.082351647 0.092804644 0.109131987 0.117113245 0.121348004 0.123182616 0.137699862 0.153475932 0.163622816 0.177612374 0.184957771 0.191277332 0.250586415 0.254528041 0.255832218 0.303949976 0.343517191 0.350024175 0.473555352 0.535617227 0.588145213 0.701913202 0.730239360 0.797418301 0.882499775 0.975362751 0.993790878 1.058671309 1.090254517 1.110007371 1.130127130 1.143600968 1.224880345 1.290847233 1.359283206</array>
            </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="B"
                              id="a1"
                              x3="1.52730787"
                              y3="0.46668309"
                              z3="1.16990989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3333256"
                              y3="1.09067102"
                              z3="2.17125774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56684608"
                              y3="-0.72498205"
                              z3="1.08947884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73351188"
                              y3="2.59474147"
                              z3="-0.04130144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94185185"
                              y3="0.57375843"
                              z3="-1.2495863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93809021"
                              y3="3.34966567"
                              z3="-1.1819314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56404903"
                              y3="3.04524121"
                              z3="0.93661512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14488943"
                              y3="1.25250505"
                              z3="-2.43855286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.93571624"
                              y3="-0.51475793"
                              z3="-1.1917503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.14235186"
                              y3="2.65183108"
                              z3="-2.38015291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7387383"
                              y3="1.23537803"
                              z3="-0.080135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.30726817"
                              y3="3.21996812"
                              z3="-3.29991567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33914174"
                              y3="0.51448663"
                              z3="-3.73060188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.6115196"
                              y3="-0.53525646"
                              z3="-3.55524367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.40671803"
                              y3="0.53283559"
                              z3="-4.31785464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.12609922"
                              y3="0.98952691"
                              z3="-4.33477944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94611057"
                              y3="4.84944465"
                              z3="-1.13758291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.92759555"
                              y3="5.23246963"
                              z3="-1.45144278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.19433253"
                              y3="5.25559077"
                              z3="-1.82786338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.73314106"
                              y3="5.22403545"
                              z3="-0.12936735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5273,.4667,1.1699;1.3333,1.0907,2.1713;1.5668,-.725,1.0895;1.7335,2.5947,-.0413;1.9419,.5738,-1.2496;1.9381,3.3497,-1.1819;1.564,3.0452,.9366;2.1449,1.2525,-2.4386;1.9357,-.5148,-1.1918;2.1424,2.6518,-2.3802;1.7387,1.2354,-.0801;2.3073,3.22,-3.2999;2.3391,.5145,-3.7306;2.6115,-.5353,-3.5552;1.4067,.5328,-4.3179;3.1261,.9895,-4.3348;1.9461,4.8494,-1.1376;2.9276,5.2325,-1.4514;1.1943,5.2556,-1.8279;1.7331,5.224,-.1294;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456449072636</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">0.002392396116 0.000627276251 0.012049780632 0.002337154454</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="54">0.000704671 0.004052722 0.004984382 0.005330649 0.007311456 0.008579350 0.009381072 0.019449090 0.025014682 0.027510473 0.035005444 0.037348870 0.037613445 0.047296492 0.053731730 0.059444096 0.062302075 0.067719494 0.081183107 0.082090822 0.093943465 0.108323170 0.117296573 0.121072817 0.123203323 0.134566407 0.156087212 0.163625941 0.173562209 0.184918442 0.190435124 0.249517879 0.253380748 0.255735002 0.303047637 0.347331833 0.352514138 0.466568419 0.536013851 0.577706149 0.704788164 0.724648314 0.782783457 0.880221872 0.988546629 0.999309065 1.061436329 1.103285217 1.112517602 1.130723880 1.167455204 1.228911239 1.290747247 1.359580490</array>
            </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="B"
                              id="a1"
                              x3="1.52683578"
                              y3="0.46659537"
                              z3="1.1691544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.33863957"
                              y3="1.09147442"
                              z3="2.17021204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5547963"
                              y3="-0.72520406"
                              z3="1.08714426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73717936"
                              y3="2.59471345"
                              z3="-0.04071041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94397267"
                              y3="0.57371533"
                              z3="-1.2490157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93867449"
                              y3="3.34964951"
                              z3="-1.18188649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56890457"
                              y3="3.04505903"
                              z3="0.9375236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14605515"
                              y3="1.25233858"
                              z3="-2.43817303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.93675167"
                              y3="-0.51474496"
                              z3="-1.19114714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.14189515"
                              y3="2.65170939"
                              z3="-2.38019232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.74239665"
                              y3="1.23540469"
                              z3="-0.07946456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.30426216"
                              y3="3.21985252"
                              z3="-3.30044942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33945944"
                              y3="0.51420166"
                              z3="-3.73015993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.61203488"
                              y3="-0.53425517"
                              z3="-3.55600449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.40785819"
                              y3="0.53341408"
                              z3="-4.31585391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.12449798"
                              y3="0.98856985"
                              z3="-4.33484926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94475396"
                              y3="4.84938435"
                              z3="-1.13765895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.92748361"
                              y3="5.23332297"
                              z3="-1.44781826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.19486294"
                              y3="5.25456712"
                              z3="-1.83154784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.72729032"
                              y3="5.22406824"
                              z3="-0.12990292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5268,.4666,1.1692;1.3386,1.0915,2.1702;1.5548,-.7252,1.0871;1.7372,2.5947,-.0407;1.944,.5737,-1.249;1.9387,3.3496,-1.1819;1.5689,3.0451,.9375;2.1461,1.2523,-2.4382;1.9368,-.5147,-1.1911;2.1419,2.6517,-2.3802;1.7424,1.2354,-.0795;2.3043,3.2199,-3.3004;2.3395,.5142,-3.7302;2.612,-.5343,-3.556;1.4079,.5334,-4.3159;3.1245,.9886,-4.3348;1.9448,4.8494,-1.1377;2.9275,5.2333,-1.4478;1.1949,5.2546,-1.8315;1.7273,5.2241,-.1299;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456459764462</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">0.000406572176 0.000170427978 0.010405808781 0.003370262448</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="54">0.000351651 0.003553185 0.004826551 0.005459106 0.007438773 0.008499734 0.009340720 0.019438186 0.025011984 0.027938190 0.035244182 0.037483935 0.038430641 0.047959446 0.053916978 0.059439232 0.062710786 0.066757773 0.080755808 0.082354382 0.092711443 0.109120770 0.117254260 0.121318423 0.123194863 0.138069615 0.155070068 0.163472446 0.177174767 0.185348911 0.193352150 0.250920730 0.254666612 0.255645340 0.297438220 0.349294005 0.351571613 0.477349848 0.538146951 0.584832025 0.701958183 0.727587398 0.786359923 0.875522952 0.980343008 0.989671238 1.065111004 1.105783566 1.114000987 1.132906376 1.164142162 1.227864970 1.292392834 1.360174930</array>
            </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="B"
                              id="a1"
                              x3="1.52906283"
                              y3="0.46658046"
                              z3="1.16936969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.34467594"
                              y3="1.09208362"
                              z3="2.17046455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.55151796"
                              y3="-0.72550292"
                              z3="1.08706656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73888279"
                              y3="2.59467117"
                              z3="-0.04056577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94537597"
                              y3="0.5736682"
                              z3="-1.24878663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93767341"
                              y3="3.34960877"
                              z3="-1.18223847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57141051"
                              y3="3.0452054"
                              z3="0.93769311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14564414"
                              y3="1.25220164"
                              z3="-2.4381705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.93842741"
                              y3="-0.51475045"
                              z3="-1.19087179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.139912"
                              y3="2.65163484"
                              z3="-2.38057016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.74507103"
                              y3="1.23546846"
                              z3="-0.07896134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.30041961"
                              y3="3.2196558"
                              z3="-3.30111149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33901115"
                              y3="0.51427789"
                              z3="-3.73024954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.60171835"
                              y3="-0.53672987"
                              z3="-3.55606781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.41056036"
                              y3="0.54206687"
                              z3="-4.32049098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.13085622"
                              y3="0.98263562"
                              z3="-4.33028942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.9430897"
                              y3="4.84931014"
                              z3="-1.13776794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.92860712"
                              y3="5.23329986"
                              z3="-1.43871851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.19980383"
                              y3="5.25477293"
                              z3="-1.83861029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.71688451"
                              y3="5.22367794"
                              z3="-0.13192359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5291,.4666,1.1694;1.3447,1.0921,2.1705;1.5515,-.7255,1.0871;1.7389,2.5947,-.0406;1.9454,.5737,-1.2488;1.9377,3.3496,-1.1822;1.5714,3.0452,.9377;2.1456,1.2522,-2.4382;1.9384,-.5148,-1.1909;2.1399,2.6516,-2.3806;1.7451,1.2355,-.079;2.3004,3.2197,-3.3011;2.339,.5143,-3.7302;2.6017,-.5367,-3.5561;1.4106,.5421,-4.3205;3.1309,.9826,-4.3303;1.9431,4.8493,-1.1378;2.9286,5.2333,-1.4387;1.1998,5.2548,-1.8386;1.7169,5.2237,-.1319;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456464144185</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">0.000391675163 0.000127830528 0.015681255165 0.004859132370</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="54">0.000255739 0.003151584 0.004722734 0.005465650 0.007523052 0.008497624 0.009435117 0.019452154 0.025112701 0.027906398 0.035346361 0.037288264 0.037835913 0.043287468 0.054559470 0.059441371 0.064186452 0.066552590 0.080855835 0.082953592 0.095554165 0.109531936 0.118460337 0.121514502 0.124327565 0.139043085 0.152291281 0.165043112 0.175092860 0.186871370 0.194943422 0.251301050 0.254932975 0.257963139 0.282580886 0.348000608 0.350398690 0.477031459 0.527562553 0.584325150 0.700715062 0.716907127 0.780256560 0.867001058 0.980393446 0.994484555 1.073132128 1.104582070 1.131807099 1.142121922 1.165286806 1.233449469 1.295227644 1.360872827</array>
            </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="B"
                              id="a1"
                              x3="1.53232683"
                              y3="0.46662593"
                              z3="1.16977941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.35194415"
                              y3="1.09259237"
                              z3="2.17137457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.55121476"
                              y3="-0.72564598"
                              z3="1.08709013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74057617"
                              y3="2.59470028"
                              z3="-0.04043443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94645984"
                              y3="0.57367977"
                              z3="-1.24866204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93655023"
                              y3="3.34960709"
                              z3="-1.18258072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57430284"
                              y3="3.04531234"
                              z3="0.93802908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14466154"
                              y3="1.25214034"
                              z3="-2.43833782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.93998801"
                              y3="-0.51473843"
                              z3="-1.19066488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.13738277"
                              y3="2.65161971"
                              z3="-2.38109402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.74751145"
                              y3="1.23550426"
                              z3="-0.07864271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.29512097"
                              y3="3.21957392"
                              z3="-3.30216018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33804697"
                              y3="0.51416463"
                              z3="-3.73041495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.5860371"
                              y3="-0.54036847"
                              z3="-3.55632416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.41441173"
                              y3="0.55475371"
                              z3="-4.32797449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.14117403"
                              y3="0.97322034"
                              z3="-4.32293158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.94108989"
                              y3="4.84931518"
                              z3="-1.13801407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93068497"
                              y3="5.2331376"
                              z3="-1.42574321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.20709117"
                              y3="5.2549213"
                              z3="-1.84819421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.70202942"
                              y3="5.22372047"
                              z3="-0.13490008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5323,.4666,1.1698;1.3519,1.0926,2.1714;1.5512,-.7256,1.0871;1.7406,2.5947,-.0404;1.9465,.5737,-1.2487;1.9366,3.3496,-1.1826;1.5743,3.0453,.938;2.1447,1.2521,-2.4383;1.94,-.5147,-1.1907;2.1374,2.6516,-2.3811;1.7475,1.2355,-.0786;2.2951,3.2196,-3.3022;2.338,.5142,-3.7304;2.586,-.5404,-3.5563;1.4144,.5548,-4.328;3.1412,.9732,-4.3229;1.9411,4.8493,-1.138;2.9307,5.2331,-1.4257;1.2071,5.2549,-1.8482;1.702,5.2237,-.1349;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456468707165</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">0.000559194878 0.000174683275 0.022857195163 0.007006649187</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="54">0.000283499 0.002872925 0.004648705 0.005425842 0.007505335 0.008460306 0.009482707 0.019514320 0.025138062 0.027899948 0.034712043 0.035769866 0.037633480 0.040348681 0.054364574 0.059434897 0.063912140 0.067906073 0.081210257 0.082682746 0.095491572 0.109485718 0.118590648 0.121436093 0.123978350 0.141277285 0.149898486 0.164626249 0.172202323 0.187361477 0.193456144 0.251260692 0.251423737 0.259161741 0.269245282 0.347368146 0.351689267 0.458843209 0.515092816 0.581399467 0.687544568 0.713102833 0.778036385 0.865420142 0.982288353 1.006539984 1.076326809 1.104231578 1.134229418 1.146080751 1.200152187 1.249444219 1.313829102 1.361038180</array>
            </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="B"
                              id="a1"
                              x3="1.53727198"
                              y3="0.4668201"
                              z3="1.17045834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3628796"
                              y3="1.09354115"
                              z3="2.17287006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.55238324"
                              y3="-0.72557494"
                              z3="1.08758508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74227571"
                              y3="2.5946439"
                              z3="-0.04047227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94729619"
                              y3="0.57363147"
                              z3="-1.24873039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93422169"
                              y3="3.34958716"
                              z3="-1.1833505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57782398"
                              y3="3.04541524"
                              z3="0.93817888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1426581"
                              y3="1.2520051"
                              z3="-2.4387856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94158896"
                              y3="-0.5147699"
                              z3="-1.19051547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.133126"
                              y3="2.65159835"
                              z3="-2.38206823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75029461"
                              y3="1.23559499"
                              z3="-0.07829287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.2876331"
                              y3="3.21935596"
                              z3="-3.30370551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33712078"
                              y3="0.51414021"
                              z3="-3.73072632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.5631799"
                              y3="-0.54554971"
                              z3="-3.55636389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.42141506"
                              y3="0.5732744"
                              z3="-4.33934888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.15601133"
                              y3="0.9591863"
                              z3="-4.31178906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93830977"
                              y3="4.84926954"
                              z3="-1.13807794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93322507"
                              y3="5.23261104"
                              z3="-1.40718315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.21788272"
                              y3="5.25603855"
                              z3="-1.86135057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.68200704"
                              y3="5.22301744"
                              z3="-0.13913206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5373,.4668,1.1705;1.3629,1.0935,2.1729;1.5524,-.7256,1.0876;1.7423,2.5946,-.0405;1.9473,.5736,-1.2487;1.9342,3.3496,-1.1834;1.5778,3.0454,.9382;2.1427,1.252,-2.4388;1.9416,-.5148,-1.1905;2.1331,2.6516,-2.3821;1.7503,1.2356,-.0783;2.2876,3.2194,-3.3037;2.3371,.5141,-3.7307;2.5632,-.5455,-3.5564;1.4214,.5733,-4.3393;3.156,.9592,-4.3118;1.9383,4.8493,-1.1381;2.9332,5.2326,-1.4072;1.2179,5.256,-1.8614;1.682,5.223,-.1391;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456473484544</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">0.001071899818 0.000256165070 0.025924828592 0.007703629181</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="54">0.000259664 0.002938792 0.004658233 0.005408409 0.007502932 0.008496252 0.009573122 0.019585209 0.025166950 0.027806529 0.033214808 0.035749378 0.037601877 0.040146244 0.054263274 0.059422862 0.063974305 0.067956109 0.081226320 0.082660831 0.095941065 0.109374098 0.118922592 0.121330642 0.124041825 0.142072811 0.148054022 0.164384780 0.171708044 0.187282849 0.194055676 0.249023028 0.251346092 0.259289260 0.265550533 0.347253117 0.352521748 0.456803796 0.513072447 0.580891764 0.685477859 0.712591516 0.786296819 0.865008984 0.982415807 1.015496801 1.079833344 1.103902568 1.134154695 1.172609747 1.226218222 1.281574121 1.322078759 1.375947063</array>
            </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="B"
                              id="a1"
                              x3="1.54299007"
                              y3="0.46719607"
                              z3="1.17153946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37174099"
                              y3="1.09425449"
                              z3="2.17440064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.55800825"
                              y3="-0.7252167"
                              z3="1.08892488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74370504"
                              y3="2.59459037"
                              z3="-0.04049523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94794965"
                              y3="0.57350495"
                              z3="-1.24865156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93227816"
                              y3="3.34948952"
                              z3="-1.1839905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58089894"
                              y3="3.04545531"
                              z3="0.93837595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14051134"
                              y3="1.25172686"
                              z3="-2.43914743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94299644"
                              y3="-0.51487761"
                              z3="-1.19014251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12930514"
                              y3="2.6514115"
                              z3="-2.38286824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75273468"
                              y3="1.2356135"
                              z3="-0.07797215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.28051894"
                              y3="3.21899719"
                              z3="-3.30516433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33518575"
                              y3="0.5140633"
                              z3="-3.7312783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.53725508"
                              y3="-0.55081317"
                              z3="-3.55766158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.42867789"
                              y3="0.59402672"
                              z3="-4.35195095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.17208709"
                              y3="0.94388938"
                              z3="-4.29946458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93567495"
                              y3="4.84914867"
                              z3="-1.13843454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93672077"
                              y3="5.23201035"
                              z3="-1.3868925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.22994084"
                              y3="5.25660193"
                              z3="-1.87588113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.65942482"
                              y3="5.22276373"
                              z3="-0.14404574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.543,.4672,1.1715;1.3717,1.0943,2.1744;1.558,-.7252,1.0889;1.7437,2.5946,-.0405;1.9479,.5735,-1.2487;1.9323,3.3495,-1.184;1.5809,3.0455,.9384;2.1405,1.2517,-2.4391;1.943,-.5149,-1.1901;2.1293,2.6514,-2.3829;1.7527,1.2356,-.078;2.2805,3.219,-3.3052;2.3352,.5141,-3.7313;2.5373,-.5508,-3.5577;1.4287,.594,-4.352;3.1721,.9439,-4.2995;1.9357,4.8491,-1.1384;2.9367,5.232,-1.3869;1.2299,5.2566,-1.8759;1.6594,5.2228,-.144;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456475703366</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">0.001318853718 0.000390780873 0.012043435462 0.003821819088</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="54">0.000288298 0.003043236 0.004673183 0.005362951 0.007498614 0.008513584 0.009527314 0.019517881 0.025179073 0.027725865 0.033718296 0.036128085 0.037577971 0.040245417 0.054072512 0.059454052 0.064032084 0.067926968 0.081314977 0.082570482 0.096010453 0.108899235 0.118239744 0.121015841 0.123238528 0.139530988 0.153625185 0.163286564 0.183095907 0.187286569 0.198529634 0.250688883 0.256013491 0.259163599 0.272108823 0.347291695 0.352072566 0.483978954 0.531985436 0.583365833 0.686277839 0.714691494 0.787531554 0.865326872 0.982692060 1.023135055 1.078159281 1.103099457 1.132839154 1.153015362 1.182446979 1.236138282 1.314746962 1.361705324</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.54548261"
                              y3="0.46750291"
                              z3="1.1719729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3801662"
                              y3="1.09534238"
                              z3="2.17561105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.55734821"
                              y3="-0.72496114"
                              z3="1.08938296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74486681"
                              y3="2.594569"
                              z3="-0.04061497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94732933"
                              y3="0.57338097"
                              z3="-1.24885089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9313771"
                              y3="3.34940516"
                              z3="-1.18444122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58357027"
                              y3="3.04549821"
                              z3="0.93850676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13920447"
                              y3="1.25149991"
                              z3="-2.43942732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94184598"
                              y3="-0.51499031"
                              z3="-1.19032949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12738619"
                              y3="2.65122656"
                              z3="-2.38335521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75366843"
                              y3="1.23562422"
                              z3="-0.07799982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27717895"
                              y3="3.21861069"
                              z3="-3.30594248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33491164"
                              y3="0.51386001"
                              z3="-3.73146951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.52521164"
                              y3="-0.55247744"
                              z3="-3.55899544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.43478764"
                              y3="0.60426799"
                              z3="-4.35852751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.17997429"
                              y3="0.93534819"
                              z3="-4.29205417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93395673"
                              y3="4.84903916"
                              z3="-1.13854971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93616391"
                              y3="5.23211682"
                              z3="-1.37791371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.2347525"
                              y3="5.25668993"
                              z3="-1.88080614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.64942194"
                              y3="5.22228314"
                              z3="-0.14699643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5455,.4675,1.172;1.3802,1.0953,2.1756;1.5573,-.725,1.0894;1.7449,2.5946,-.0406;1.9473,.5734,-1.2489;1.9314,3.3494,-1.1844;1.5836,3.0455,.9385;2.1392,1.2515,-2.4394;1.9418,-.515,-1.1903;2.1274,2.6512,-2.3834;1.7537,1.2356,-.078;2.2772,3.2186,-3.3059;2.3349,.5139,-3.7315;2.5252,-.5525,-3.559;1.4348,.6043,-4.3585;3.18,.9353,-4.2921;1.934,4.849,-1.1385;2.9362,5.2321,-1.3779;1.2348,5.2567,-1.8808;1.6494,5.2223,-.147;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456478438240</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">0.000890846117 0.000282780188 0.019365755124 0.005512635272</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="54">0.000106779 0.003933779 0.004751231 0.005397768 0.007499458 0.008544164 0.009464291 0.019416732 0.025170721 0.028003137 0.034894705 0.036540030 0.037606767 0.041967052 0.053937468 0.059486824 0.064997193 0.068290426 0.081584761 0.083259397 0.095726415 0.110984648 0.118714666 0.122511851 0.122940601 0.148495024 0.153833738 0.174731006 0.182025584 0.187405345 0.197632419 0.253019058 0.255916581 0.260405785 0.284146557 0.347689138 0.352559817 0.484388854 0.525209344 0.593168914 0.698832792 0.715390957 0.784688382 0.865405675 0.977880314 0.985631125 1.069998850 1.102731779 1.121753814 1.148136323 1.207828421 1.240913402 1.319819894 1.360392279</array>
            </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="B"
                              id="a1"
                              x3="1.54984655"
                              y3="0.46769074"
                              z3="1.17297584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38176389"
                              y3="1.09516284"
                              z3="2.17626536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56709054"
                              y3="-0.72455972"
                              z3="1.09103422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74474511"
                              y3="2.59449503"
                              z3="-0.0407046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94789361"
                              y3="0.57319288"
                              z3="-1.24861288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92970903"
                              y3="3.34929117"
                              z3="-1.18492847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58389689"
                              y3="3.04555296"
                              z3="0.9383869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1375568"
                              y3="1.25120698"
                              z3="-2.4396202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94366676"
                              y3="-0.51518113"
                              z3="-1.18964297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12468786"
                              y3="2.65102403"
                              z3="-2.38391995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75477588"
                              y3="1.23561463"
                              z3="-0.07770088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27255341"
                              y3="3.2182534"
                              z3="-3.30700543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33336173"
                              y3="0.51393308"
                              z3="-3.73177425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.50584588"
                              y3="-0.55630768"
                              z3="-3.56027163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.44022956"
                              y3="0.62051501"
                              z3="-4.36687087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.19019221"
                              y3="0.92417131"
                              z3="-4.28361982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93266653"
                              y3="4.8489446"
                              z3="-1.13877712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93905619"
                              y3="5.23113699"
                              z3="-1.36425825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.24387966"
                              y3="5.25778097"
                              z3="-1.89101994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.63518676"
                              y3="5.22191827"
                              z3="-0.15073541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5498,.4677,1.173;1.3818,1.0952,2.1763;1.5671,-.7246,1.091;1.7447,2.5945,-.0407;1.9479,.5732,-1.2486;1.9297,3.3493,-1.1849;1.5839,3.0456,.9384;2.1376,1.2512,-2.4396;1.9437,-.5152,-1.1896;2.1247,2.651,-2.3839;1.7548,1.2356,-.0777;2.2726,3.2183,-3.307;2.3334,.5139,-3.7318;2.5058,-.5563,-3.5603;1.4402,.6205,-4.3669;3.1902,.9242,-4.2836;1.9327,4.8489,-1.1388;2.9391,5.2311,-1.3643;1.2439,5.2578,-1.891;1.6352,5.2219,-.1507;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456481508079</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">0.000937704817 0.000283011084 0.024158445639 0.006711109389</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="54">0.000238569 0.003001260 0.004739001 0.005403172 0.007518165 0.008401283 0.009358166 0.019139853 0.025151959 0.028021902 0.034411993 0.036169997 0.037605521 0.042191575 0.053292534 0.059203575 0.064532677 0.066067271 0.080459872 0.083098413 0.094770663 0.109290298 0.117141105 0.120619677 0.122955898 0.135584812 0.150946928 0.168738822 0.179838944 0.188093806 0.196137246 0.248080574 0.254417903 0.261162325 0.289436929 0.334690622 0.348940142 0.459229283 0.508042109 0.592259509 0.700183648 0.719167842 0.776051882 0.865986931 0.887543167 0.984922958 1.066199473 1.102581196 1.117351181 1.148213239 1.213112106 1.242807574 1.323116020 1.359533299</array>
            </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="B"
                              id="a1"
                              x3="1.55530793"
                              y3="0.46814305"
                              z3="1.17481036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37971154"
                              y3="1.09486342"
                              z3="2.17705179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.58407077"
                              y3="-0.72371408"
                              z3="1.09451302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74373991"
                              y3="2.59426625"
                              z3="-0.04087881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.948019"
                              y3="0.57260039"
                              z3="-1.24808862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92809852"
                              y3="3.3488999"
                              z3="-1.18553383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58278314"
                              y3="3.04564538"
                              z3="0.93797034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13536335"
                              y3="1.25034912"
                              z3="-2.43965111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94529295"
                              y3="-0.51575416"
                              z3="-1.18831074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12227685"
                              y3="2.65030084"
                              z3="-2.38437495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75524156"
                              y3="1.23549701"
                              z3="-0.07720298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26912294"
                              y3="3.21713668"
                              z3="-3.30794643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33091962"
                              y3="0.51420034"
                              z3="-3.73237252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.48168744"
                              y3="-0.55974813"
                              z3="-3.56395798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.44861769"
                              y3="0.64208183"
                              z3="-4.37684584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.2006083"
                              y3="0.91065403"
                              z3="-4.27314882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93169336"
                              y3="4.84859882"
                              z3="-1.13931817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.94148712"
                              y3="5.23003314"
                              z3="-1.35006955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.25421464"
                              y3="5.25848983"
                              z3="-1.90144484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.62034821"
                              y3="5.22129269"
                              z3="-0.15600066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5553,.4681,1.1748;1.3797,1.0949,2.1771;1.5841,-.7237,1.0945;1.7437,2.5943,-.0409;1.948,.5726,-1.2481;1.9281,3.3489,-1.1855;1.5828,3.0456,.938;2.1354,1.2503,-2.4397;1.9453,-.5158,-1.1883;2.1223,2.6503,-2.3844;1.7552,1.2355,-.0772;2.2691,3.2171,-3.3079;2.3309,.5142,-3.7324;2.4817,-.5597,-3.564;1.4486,.6421,-4.3768;3.2006,.9107,-4.2731;1.9317,4.8486,-1.1393;2.9415,5.23,-1.3501;1.2542,5.2585,-1.9014;1.6203,5.2213,-.156;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456485336573</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">0.001327985791 0.000220931176 0.014507270684 0.004116778704</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="54">0.000179298 0.003695261 0.004721775 0.005401820 0.007515792 0.008375210 0.009428793 0.019158466 0.025139943 0.028058440 0.034117927 0.036065052 0.037607985 0.042871169 0.053414778 0.058943951 0.064190890 0.067154302 0.081165427 0.082967107 0.095458159 0.109469508 0.116215310 0.120739582 0.122970780 0.138418190 0.151784262 0.175230988 0.179771401 0.189995727 0.195837063 0.249972302 0.255093503 0.262563531 0.290123694 0.334045677 0.349579676 0.460149622 0.505286438 0.591869188 0.699470621 0.716988513 0.767317532 0.864235292 0.867067542 0.984905513 1.064490278 1.102487673 1.115203255 1.144724975 1.214491866 1.256914068 1.359153500 1.417898910</array>
            </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="B"
                              id="a1"
                              x3="1.55831077"
                              y3="0.4683126"
                              z3="1.17565032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38410632"
                              y3="1.09546201"
                              z3="2.1779226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.58627963"
                              y3="-0.72365914"
                              z3="1.09568392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74477997"
                              y3="2.59415121"
                              z3="-0.04075559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94869887"
                              y3="0.57229949"
                              z3="-1.24775367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9274225"
                              y3="3.34866596"
                              z3="-1.18582171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58438636"
                              y3="3.04576655"
                              z3="0.93813771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13451428"
                              y3="1.24985201"
                              z3="-2.43953535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94618785"
                              y3="-0.51599652"
                              z3="-1.18783911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12078342"
                              y3="2.64985601"
                              z3="-2.38457248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75705027"
                              y3="1.23540853"
                              z3="-0.0767251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26628303"
                              y3="3.21645184"
                              z3="-3.30845683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.32962636"
                              y3="0.51419973"
                              z3="-3.73264325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.46718017"
                              y3="-0.5620581"
                              z3="-3.56598251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.453395"
                              y3="0.65533671"
                              z3="-4.38344095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.20859001"
                              y3="0.90227838"
                              z3="-4.26647912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93018829"
                              y3="4.84837138"
                              z3="-1.13980915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.94210613"
                              y3="5.2300695"
                              z3="-1.34062908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.25987284"
                              y3="5.25783539"
                              z3="-1.90841929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.60884279"
                              y3="5.22123279"
                              z3="-0.15933171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5583,.4683,1.1757;1.3841,1.0955,2.1779;1.5863,-.7237,1.0957;1.7448,2.5942,-.0408;1.9487,.5723,-1.2478;1.9274,3.3487,-1.1858;1.5844,3.0458,.9381;2.1345,1.2499,-2.4395;1.9462,-.516,-1.1878;2.1208,2.6499,-2.3846;1.7571,1.2354,-.0767;2.2663,3.2165,-3.3085;2.3296,.5142,-3.7326;2.4672,-.5621,-3.566;1.4534,.6553,-4.3834;3.2086,.9023,-4.2665;1.9302,4.8484,-1.1398;2.9421,5.2301,-1.3406;1.2599,5.2578,-1.9084;1.6088,5.2212,-.1593;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456485843874</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">0.000908651131 0.000231360607 0.001948054293 0.000436991115</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="54">0.000314696 0.003665395 0.004579293 0.005409431 0.007492772 0.008265043 0.009451199 0.018983618 0.025041931 0.028112186 0.031137995 0.035711613 0.037615962 0.042351360 0.053356426 0.058153849 0.063474411 0.067093193 0.081133252 0.082386438 0.095443166 0.108445568 0.113288321 0.120569986 0.123254663 0.141228756 0.152210213 0.177111133 0.185985522 0.188715919 0.199985372 0.251980799 0.256940291 0.261530883 0.305254526 0.332237150 0.350337566 0.477798675 0.495617365 0.587119831 0.685083493 0.724102469 0.767483027 0.866356816 0.922886203 0.984913656 1.065677659 1.105535186 1.131318274 1.159353006 1.213516840 1.246933076 1.325731847 1.359266035</array>
            </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="B"
                              id="a1"
                              x3="1.55831674"
                              y3="0.46826849"
                              z3="1.17582021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38399085"
                              y3="1.09552232"
                              z3="2.17798777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.58582806"
                              y3="-0.72375874"
                              z3="1.09591601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74489431"
                              y3="2.59411266"
                              z3="-0.0406533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.9490622"
                              y3="0.57214523"
                              z3="-1.24748444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92759131"
                              y3="3.34853836"
                              z3="-1.18576323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58420615"
                              y3="3.04583155"
                              z3="0.93819004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13480297"
                              y3="1.24960741"
                              z3="-2.4392795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94650767"
                              y3="-0.51612516"
                              z3="-1.18755699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12108253"
                              y3="2.64961029"
                              z3="-2.38440517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75739583"
                              y3="1.23534203"
                              z3="-0.07652152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26649662"
                              y3="3.21614822"
                              z3="-3.30836236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.32942629"
                              y3="0.51419922"
                              z3="-3.7325917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.46619433"
                              y3="-0.56170567"
                              z3="-3.56709618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.45438808"
                              y3="0.65728477"
                              z3="-4.38326092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.20834682"
                              y3="0.90171853"
                              z3="-4.26625398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.93006338"
                              y3="4.84826355"
                              z3="-1.14007064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.94141067"
                              y3="5.23022542"
                              z3="-1.341427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.25947609"
                              y3="5.25729868"
                              z3="-1.90804475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.60912394"
                              y3="5.22130921"
                              z3="-0.15994271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5583,.4683,1.1758;1.384,1.0955,2.178;1.5858,-.7238,1.0959;1.7449,2.5941,-.0407;1.9491,.5721,-1.2475;1.9276,3.3485,-1.1858;1.5842,3.0458,.9382;2.1348,1.2496,-2.4393;1.9465,-.5161,-1.1876;2.1211,2.6496,-2.3844;1.7574,1.2353,-.0765;2.2665,3.2161,-3.3084;2.3294,.5142,-3.7326;2.4662,-.5617,-3.5671;1.4544,.6573,-4.3833;3.2083,.9017,-4.2663;1.9301,4.8483,-1.1401;2.9414,5.2302,-1.3414;1.2595,5.2573,-1.908;1.6091,5.2213,-.1599;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456486928002</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">0.000556764017 0.000143132719 0.004475313550 0.001291036530</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="54">-0.000042818 0.000146753 0.002966642 0.003680640 0.004211762 0.007020277 0.007463410 0.007590388 0.019546258 0.026593563 0.030637257 0.038472855 0.039339207 0.040666726 0.048848909 0.062968983 0.064375431 0.064464801 0.081180633 0.083090661 0.090653518 0.096398035 0.104179939 0.107735961 0.112857633 0.121324295 0.125912600 0.149733159 0.157216626 0.188635633 0.190629317 0.229013510 0.242521688 0.254524490 0.291933429 0.316125508 0.337629272 0.482368919 0.537105384 0.560295989 0.712394084 0.728924366 0.745289641 0.853642631 0.854496923 0.878569793 0.881674723 0.911775039 0.913879300 1.054486622 1.088115313 1.161122736 1.330123863 1.348247205</array>
            </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="B"
                              id="a1"
                              x3="1.55806264"
                              y3="0.46819423"
                              z3="1.17552616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38473309"
                              y3="1.09559985"
                              z3="2.17778951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.58419556"
                              y3="-0.72392277"
                              z3="1.09556374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74482939"
                              y3="2.59409614"
                              z3="-0.04057311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94965981"
                              y3="0.5722326"
                              z3="-1.24748115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92735403"
                              y3="3.34856274"
                              z3="-1.18561863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58389467"
                              y3="3.04564984"
                              z3="0.93829864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13541192"
                              y3="1.24974977"
                              z3="-2.43923591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94725877"
                              y3="-0.51604561"
                              z3="-1.1875084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12117609"
                              y3="2.64972199"
                              z3="-2.38428894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7576335"
                              y3="1.23533756"
                              z3="-0.07654377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.2663727"
                              y3="3.21632345"
                              z3="-3.3082135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33027148"
                              y3="0.51432831"
                              z3="-3.73248187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.46255705"
                              y3="-0.56204298"
                              z3="-3.56700213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.45624877"
                              y3="0.65949607"
                              z3="-4.38426744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.21090752"
                              y3="0.8993442"
                              z3="-4.26476756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92941456"
                              y3="4.84826171"
                              z3="-1.14004263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.94007606"
                              y3="5.23039656"
                              z3="-1.34590231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.25581155"
                              y3="5.25700409"
                              z3="-1.90574063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.61273569"
                              y3="5.2215486"
                              z3="-0.15831039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5581,.4682,1.1755;1.3847,1.0956,2.1778;1.5842,-.7239,1.0956;1.7448,2.5941,-.0406;1.9497,.5722,-1.2475;1.9274,3.3486,-1.1856;1.5839,3.0456,.9383;2.1354,1.2497,-2.4392;1.9473,-.516,-1.1875;2.1212,2.6497,-2.3843;1.7576,1.2353,-.0765;2.2664,3.2163,-3.3082;2.3303,.5143,-3.7325;2.4626,-.562,-3.567;1.4562,.6595,-4.3843;3.2109,.8993,-4.2648;1.9294,4.8483,-1.14;2.9401,5.2304,-1.3459;1.2558,5.257,-1.9057;1.6127,5.2215,-.1583;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456489733896</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">0.000167716980 0.000031423355 0.006589788010 0.001862140195</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="54">-0.000037308 0.000146325 0.002962380 0.003677983 0.004211780 0.007017879 0.007443166 0.007584806 0.019528704 0.026593333 0.030623457 0.038473447 0.039339228 0.040661078 0.048845035 0.062968338 0.064370205 0.064460924 0.081182098 0.083079140 0.090583158 0.096008590 0.103943871 0.107703173 0.112825281 0.121336024 0.125869629 0.149733172 0.157227784 0.188784399 0.190877250 0.229015457 0.242519853 0.254494330 0.292188371 0.316059543 0.337630278 0.483602792 0.538127370 0.560353712 0.712644042 0.728922020 0.745333554 0.850830562 0.854339707 0.878611618 0.881798342 0.911753404 0.914543489 1.054494060 1.088176079 1.161115439 1.330117992 1.348222708</array>
            </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="B"
                              id="a1"
                              x3="1.55776517"
                              y3="0.46812076"
                              z3="1.17545875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3851258"
                              y3="1.09551815"
                              z3="2.17784123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.58281165"
                              y3="-0.72400675"
                              z3="1.09527405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74487087"
                              y3="2.59408222"
                              z3="-0.04049407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94993828"
                              y3="0.57225514"
                              z3="-1.24742532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92734501"
                              y3="3.3485665"
                              z3="-1.18552847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58384274"
                              y3="3.04558998"
                              z3="0.93838399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13571976"
                              y3="1.24978801"
                              z3="-2.43916075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94766527"
                              y3="-0.51602126"
                              z3="-1.18746366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12129394"
                              y3="2.64975401"
                              z3="-2.38420689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7577476"
                              y3="1.23531822"
                              z3="-0.07649999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26642299"
                              y3="3.21639665"
                              z3="-3.30811673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33089099"
                              y3="0.5143514"
                              z3="-3.73234744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.45834664"
                              y3="-0.56266294"
                              z3="-3.56713291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.45917793"
                              y3="0.66348928"
                              z3="-4.3863242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.21453511"
                              y3="0.89606254"
                              z3="-4.2621163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92887809"
                              y3="4.84827164"
                              z3="-1.14015328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93799877"
                              y3="5.23096768"
                              z3="-1.3524921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.25020351"
                              y3="5.25642837"
                              z3="-1.90176218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.61802469"
                              y3="5.22156675"
                              z3="-0.15653406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5578,.4681,1.1755;1.3851,1.0955,2.1778;1.5828,-.724,1.0953;1.7449,2.5941,-.0405;1.9499,.5723,-1.2474;1.9273,3.3486,-1.1855;1.5838,3.0456,.9384;2.1357,1.2498,-2.4392;1.9477,-.516,-1.1875;2.1213,2.6498,-2.3842;1.7577,1.2353,-.0765;2.2664,3.2164,-3.3081;2.3309,.5144,-3.7323;2.4583,-.5627,-3.5671;1.4592,.6635,-4.3863;3.2145,.8961,-4.2621;1.9289,4.8483,-1.1402;2.938,5.231,-1.3525;1.2502,5.2564,-1.9018;1.618,5.2216,-.1565;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456492929145</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">0.000184788833 0.000033462096 0.009632450303 0.002685813143</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="54">-0.000072241 0.000133141 0.002732149 0.003529030 0.004187925 0.006221759 0.007064134 0.007548166 0.019115847 0.026589351 0.030396031 0.038480545 0.039339288 0.040539039 0.048821507 0.062961462 0.064320357 0.064408627 0.081158192 0.082924635 0.089553334 0.093101171 0.103041681 0.107654933 0.112710368 0.121387070 0.125596492 0.149715384 0.157295759 0.189184038 0.194514258 0.229018393 0.242518294 0.254378482 0.295135116 0.316610745 0.337633379 0.490956869 0.546680150 0.562784493 0.717125541 0.728916011 0.746661922 0.841787579 0.854380917 0.878629424 0.881710131 0.911725924 0.919265663 1.054572545 1.088688154 1.161138606 1.330092505 1.348078528</array>
            </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="B"
                              id="a1"
                              x3="1.55740774"
                              y3="0.46804671"
                              z3="1.17545335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38519115"
                              y3="1.09540592"
                              z3="2.17793111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.581739"
                              y3="-0.72408384"
                              z3="1.09510475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74491724"
                              y3="2.59405505"
                              z3="-0.04039094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94996225"
                              y3="0.5722338"
                              z3="-1.2473504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92738693"
                              y3="3.34853477"
                              z3="-1.18541992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58392399"
                              y3="3.04554951"
                              z3="0.93849951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13593319"
                              y3="1.24976938"
                              z3="-2.43905093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94763861"
                              y3="-0.51604178"
                              z3="-1.18740671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12145787"
                              y3="2.64972756"
                              z3="-2.38408932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75770925"
                              y3="1.23528044"
                              z3="-0.07642586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26666289"
                              y3="3.21638371"
                              z3="-3.30797956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33177782"
                              y3="0.5144317"
                              z3="-3.73218929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.45255494"
                              y3="-0.56345995"
                              z3="-3.56751887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.46353465"
                              y3="0.66924573"
                              z3="-4.38946756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.21972952"
                              y3="0.89162644"
                              z3="-4.25809945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92818906"
                              y3="4.84824698"
                              z3="-1.14034609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93496616"
                              y3="5.23182643"
                              z3="-1.36212455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.24209838"
                              y3="5.25552631"
                              z3="-1.89588843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.62582422"
                              y3="5.22153149"
                              z3="-0.15404119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5574,.468,1.1755;1.3852,1.0954,2.1779;1.5817,-.7241,1.0951;1.7449,2.5941,-.0404;1.95,.5722,-1.2474;1.9274,3.3485,-1.1854;1.5839,3.0455,.9385;2.1359,1.2498,-2.4391;1.9476,-.516,-1.1874;2.1215,2.6497,-2.3841;1.7577,1.2353,-.0764;2.2667,3.2164,-3.308;2.3318,.5144,-3.7322;2.4526,-.5635,-3.5675;1.4635,.6692,-4.3895;3.2197,.8916,-4.2581;1.9282,4.8482,-1.1403;2.935,5.2318,-1.3621;1.2421,5.2555,-1.8959;1.6258,5.2215,-.154;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456497359768</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">0.000206714413 0.000044922976 0.013770598669 0.003874105980</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="54">-0.000113697 0.000115125 0.002440671 0.003445983 0.004174094 0.005873250 0.007058698 0.007547422 0.019115198 0.026589639 0.030427175 0.038489892 0.039339828 0.040560471 0.048827548 0.062963984 0.064362724 0.064419324 0.081171710 0.083011574 0.090151198 0.094141990 0.103343147 0.107707487 0.112752658 0.121441342 0.125696351 0.149722584 0.157527223 0.189245373 0.199553811 0.229016918 0.242531061 0.254441934 0.299613090 0.320242515 0.337632661 0.497248212 0.554227800 0.578712134 0.727017619 0.728933785 0.753720333 0.849507556 0.854479766 0.878582275 0.882740088 0.911740086 0.929183871 1.054711655 1.089620780 1.161299293 1.330120368 1.348164080</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="B"
                              id="a1"
                              x3="1.55692307"
                              y3="0.46793313"
                              z3="1.17541103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38535918"
                              y3="1.09526564"
                              z3="2.17801588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.58020058"
                              y3="-0.72420939"
                              z3="1.09484356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74493303"
                              y3="2.59401445"
                              z3="-0.04024487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.95006991"
                              y3="0.57221933"
                              z3="-1.24725687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9273937"
                              y3="3.34850097"
                              z3="-1.18525507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58393077"
                              y3="3.04545838"
                              z3="0.93866864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13628629"
                              y3="1.24977093"
                              z3="-2.43890258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.9477161"
                              y3="-0.51605569"
                              z3="-1.18733748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12167542"
                              y3="2.64971578"
                              z3="-2.38391644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75767173"
                              y3="1.23522702"
                              z3="-0.07633766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26695606"
                              y3="3.21640974"
                              z3="-3.30776979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33308093"
                              y3="0.51454854"
                              z3="-3.73195545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.44396298"
                              y3="-0.56455881"
                              z3="-3.56807492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.46991788"
                              y3="0.67754875"
                              z3="-4.39395826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.22722249"
                              y3="0.88503487"
                              z3="-4.25228055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92716723"
                              y3="4.84822134"
                              z3="-1.14060692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93046742"
                              y3="5.23299072"
                              z3="-1.37589515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.2306043"
                              y3="5.2542548"
                              z3="-1.88738299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.63706576"
                              y3="5.22154585"
                              z3="-0.15056446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5569,.4679,1.1754;1.3854,1.0953,2.178;1.5802,-.7242,1.0948;1.7449,2.594,-.0402;1.9501,.5722,-1.2473;1.9274,3.3485,-1.1853;1.5839,3.0455,.9387;2.1363,1.2498,-2.4389;1.9477,-.5161,-1.1873;2.1217,2.6497,-2.3839;1.7577,1.2352,-.0763;2.267,3.2164,-3.3078;2.3331,.5145,-3.732;2.444,-.5646,-3.5681;1.4699,.6775,-4.394;3.2272,.885,-4.2523;1.9272,4.8482,-1.1406;2.9305,5.233,-1.3759;1.2306,5.2543,-1.8874;1.6371,5.2215,-.1506;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456503462692</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">0.000244917423 0.000070762361 0.019938668031 0.005587136852</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="54">-0.000112961 0.000134608 0.002478530 0.003460466 0.004177108 0.006018688 0.007062375 0.007547723 0.019214201 0.026590737 0.030515621 0.038498312 0.039340231 0.040604764 0.048834925 0.062965581 0.064404747 0.064438359 0.081184862 0.083088392 0.090519043 0.095652605 0.103833593 0.107757219 0.112820266 0.121478517 0.125842394 0.149732702 0.157612043 0.189263978 0.203040714 0.229016339 0.242538744 0.254510366 0.302667563 0.322292188 0.337631314 0.500117806 0.556856112 0.593415246 0.728922040 0.734099285 0.762597692 0.853461740 0.856392372 0.878558345 0.883846263 0.911749694 0.940865304 1.054875247 1.090713992 1.161418996 1.330138410 1.348265083</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.55626965"
                              y3="0.46778328"
                              z3="1.17541199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38521422"
                              y3="1.09505197"
                              z3="2.17814179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57866479"
                              y3="-0.72436192"
                              z3="1.09462532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74490554"
                              y3="2.5939515"
                              z3="-0.04004615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.9499714"
                              y3="0.57216747"
                              z3="-1.24713205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92743874"
                              y3="3.34843514"
                              z3="-1.18503086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58396654"
                              y3="3.04535048"
                              z3="0.93890133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13662535"
                              y3="1.24973382"
                              z3="-2.43869302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94745313"
                              y3="-0.51610747"
                              z3="-1.18725725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12198172"
                              y3="2.64966181"
                              z3="-2.38366865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7574575"
                              y3="1.23514297"
                              z3="-0.07621186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26750117"
                              y3="3.21638993"
                              z3="-3.30746303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33491896"
                              y3="0.51473266"
                              z3="-3.73163578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.43186185"
                              y3="-0.56602346"
                              z3="-3.56901876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.47924789"
                              y3="0.68944752"
                              z3="-4.40049639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.23788161"
                              y3="0.87570437"
                              z3="-4.24377579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92579096"
                              y3="4.84816878"
                              z3="-1.14100659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.92385044"
                              y3="5.23466349"
                              z3="-1.39583382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.21410556"
                              y3="5.25238079"
                              z3="-1.87488203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.65349778"
                              y3="5.22156324"
                              z3="-0.14572875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5563,.4678,1.1754;1.3852,1.0951,2.1781;1.5787,-.7244,1.0946;1.7449,2.594,-.04;1.95,.5722,-1.2471;1.9274,3.3484,-1.185;1.584,3.0454,.9389;2.1366,1.2497,-2.4387;1.9475,-.5161,-1.1873;2.122,2.6497,-2.3837;1.7575,1.2351,-.0762;2.2675,3.2164,-3.3075;2.3349,.5147,-3.7316;2.4319,-.566,-3.569;1.4792,.6894,-4.4005;3.2379,.8757,-4.2438;1.9258,4.8482,-1.141;2.9239,5.2347,-1.3958;1.2141,5.2524,-1.8749;1.6535,5.2216,-.1457;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456511465839</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">0.000754577231 0.000157894631 0.024415769868 0.008058836135</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="54">-0.000109957 0.000196944 0.002469774 0.003459382 0.004177192 0.006025646 0.007061947 0.007548155 0.019224272 0.026590811 0.030517662 0.038509022 0.039340928 0.040610348 0.048835070 0.062965094 0.064408899 0.064448401 0.081184287 0.083088141 0.090523087 0.095702890 0.103848180 0.107766665 0.112820954 0.121520141 0.125858785 0.149733292 0.157691488 0.189276554 0.208930459 0.229017411 0.242546615 0.254521568 0.306365812 0.328029123 0.337637592 0.503793400 0.557883776 0.626893035 0.728923285 0.739266296 0.806389531 0.853480727 0.857672346 0.878558330 0.886110632 0.911748831 1.009664596 1.056545678 1.102377558 1.162493389 1.330157384 1.348349335</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="B"
                              id="a1"
                              x3="1.55604736"
                              y3="0.46754866"
                              z3="1.17532283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38781287"
                              y3="1.0947782"
                              z3="2.1785498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5745024"
                              y3="-0.72463649"
                              z3="1.09374861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74543988"
                              y3="2.59389528"
                              z3="-0.03971622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.95102357"
                              y3="0.57221486"
                              z3="-1.24690901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92720363"
                              y3="3.34843263"
                              z3="-1.18478333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58450147"
                              y3="3.0451285"
                              z3="0.93931387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13740497"
                              y3="1.24981333"
                              z3="-2.43845286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94892821"
                              y3="-0.51605446"
                              z3="-1.18703744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12185737"
                              y3="2.64973217"
                              z3="-2.38346519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75830565"
                              y3="1.23508216"
                              z3="-0.07597069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.2666143"
                              y3="3.21657692"
                              z3="-3.30730066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.3372744"
                              y3="0.51484206"
                              z3="-3.73114972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.40931118"
                              y3="-0.56863765"
                              z3="-3.57049762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.49427489"
                              y3="0.70984199"
                              z3="-4.41113337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.25515087"
                              y3="0.85847156"
                              z3="-4.2298969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92308203"
                              y3="4.84819029"
                              z3="-1.14155982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.91391996"
                              y3="5.23708981"
                              z3="-1.42024959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.19317712"
                              y3="5.2498246"
                              z3="-1.85919751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.6727727"
                              y3="5.22170193"
                              z3="-0.14041552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.556,.4675,1.1753;1.3878,1.0948,2.1785;1.5745,-.7246,1.0937;1.7454,2.5939,-.0397;1.951,.5722,-1.2469;1.9272,3.3484,-1.1848;1.5845,3.0451,.9393;2.1374,1.2498,-2.4385;1.9489,-.5161,-1.187;2.1219,2.6497,-2.3835;1.7583,1.2351,-.076;2.2666,3.2166,-3.3073;2.3373,.5148,-3.7311;2.4093,-.5686,-3.5705;1.4943,.7098,-4.4111;3.2552,.8585,-4.2299;1.9231,4.8482,-1.1416;2.9139,5.2371,-1.4202;1.1932,5.2498,-1.8592;1.6728,5.2217,-.1404;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456520372459</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">0.001451013191 0.000316547208 0.050679933822 0.011627598053</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="54">-0.000110641 0.000359982 0.002493165 0.003471549 0.004177277 0.006089258 0.007066328 0.007548001 0.019226803 0.026590423 0.030526866 0.038511030 0.039344543 0.040609772 0.048834043 0.062965432 0.064418666 0.064441727 0.081184367 0.083088691 0.090523599 0.095695632 0.103841598 0.107769364 0.112822993 0.121527139 0.125851755 0.149733220 0.159213969 0.189286762 0.209046734 0.229016345 0.242544380 0.254546117 0.312341401 0.327590980 0.337643161 0.503980631 0.568708569 0.619266782 0.728933631 0.755875594 0.783965871 0.853472064 0.857184983 0.878588521 0.885163929 0.911943816 0.984003944 1.055698537 1.096694132 1.161749949 1.330147077 1.348304390</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.55018531"
                              y3="0.46716024"
                              z3="1.17472524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37829429"
                              y3="1.09406491"
                              z3="2.17753475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57150598"
                              y3="-0.72495865"
                              z3="1.09344131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74358123"
                              y3="2.59377772"
                              z3="-0.03950448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94780929"
                              y3="0.57206715"
                              z3="-1.24705836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92898832"
                              y3="3.34829648"
                              z3="-1.18389963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5823146"
                              y3="3.04494291"
                              z3="0.939507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13852009"
                              y3="1.24983828"
                              z3="-2.43794011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94343997"
                              y3="-0.51624511"
                              z3="-1.18767274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12553331"
                              y3="2.64964754"
                              z3="-2.38237618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75408732"
                              y3="1.23483244"
                              z3="-0.07625746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27458528"
                              y3="3.21664596"
                              z3="-3.3054565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34198665"
                              y3="0.51541706"
                              z3="-3.73040901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.4168293"
                              y3="-0.56661469"
                              z3="-3.57063553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.50114927"
                              y3="0.70801052"
                              z3="-4.41148218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.25865849"
                              y3="0.86074019"
                              z3="-4.22705854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92385221"
                              y3="4.84805408"
                              z3="-1.14195356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.90166595"
                              y3="5.23986531"
                              z3="-1.47092952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.15556304"
                              y3="5.24620503"
                              z3="-1.82603402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.72005493"
                              y3="5.22208898"
                              z3="-0.12734084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5502,.4672,1.1747;1.3783,1.0941,2.1775;1.5715,-.725,1.0934;1.7436,2.5938,-.0395;1.9478,.5721,-1.2471;1.929,3.3483,-1.1839;1.5823,3.0449,.9395;2.1385,1.2498,-2.4379;1.9434,-.5162,-1.1877;2.1255,2.6496,-2.3824;1.7541,1.2348,-.0763;2.2746,3.2166,-3.3055;2.342,.5154,-3.7304;2.4168,-.5666,-3.5706;1.5011,.708,-4.4115;3.2587,.8607,-4.2271;1.9239,4.8481,-1.142;2.9017,5.2399,-1.4709;1.1556,5.2462,-1.826;1.7201,5.2221,-.1273;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456503931913</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">0.006355982604 0.001266031448 0.011989481781 0.003875842913</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="54">-0.670993921 0.000844929 0.001734130 0.002634335 0.003507363 0.004177250 0.006262799 0.007083010 0.007548236 0.019240956 0.026591644 0.030559614 0.038575894 0.039368065 0.040618934 0.048834965 0.062969001 0.064443212 0.064496970 0.081186217 0.083120663 0.090529723 0.095787261 0.103856712 0.107810188 0.112824248 0.121705289 0.125878165 0.149733909 0.167400083 0.189318182 0.228977175 0.229946900 0.242584445 0.254712592 0.337592021 0.344161995 0.382878796 0.509898117 0.617699357 0.673896242 0.728937960 0.850460350 0.853526350 0.866664570 0.877232863 0.890967439 0.905778898 0.940679761 1.054030547 1.084910276 1.170787138 1.330345740 1.348197199</array>
            </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="B"
                              id="a1"
                              x3="1.5503342"
                              y3="0.4671158"
                              z3="1.17510931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37781298"
                              y3="1.09383029"
                              z3="2.17775479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57251635"
                              y3="-0.72458538"
                              z3="1.09368842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74376222"
                              y3="2.59400579"
                              z3="-0.03966895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94742916"
                              y3="0.57188715"
                              z3="-1.2473205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92941936"
                              y3="3.34905345"
                              z3="-1.18429708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58267207"
                              y3="3.04507437"
                              z3="0.93948958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13805232"
                              y3="1.24953986"
                              z3="-2.43904024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94284516"
                              y3="-0.51648167"
                              z3="-1.18770594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12545357"
                              y3="2.64953542"
                              z3="-2.38249563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75399037"
                              y3="1.23487126"
                              z3="-0.07645566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27455556"
                              y3="3.2166161"
                              z3="-3.30562641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34207111"
                              y3="0.51274977"
                              z3="-3.73668765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.41620608"
                              y3="-0.55465618"
                              z3="-3.57498683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.51313875"
                              y3="0.70587833"
                              z3="-4.40532386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.24770307"
                              y3="0.85451329"
                              z3="-4.22119427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92459565"
                              y3="4.85281687"
                              z3="-1.14287092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.89219391"
                              y3="5.23781395"
                              z3="-1.46798238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.16198394"
                              y3="5.24359794"
                              z3="-1.81899692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.721869"
                              y3="5.22065993"
                              z3="-0.1361892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5503,.4671,1.1751;1.3778,1.0938,2.1778;1.5725,-.7246,1.0937;1.7438,2.594,-.0397;1.9474,.5719,-1.2473;1.9294,3.3491,-1.1843;1.5827,3.0451,.9395;2.1381,1.2495,-2.439;1.9428,-.5165,-1.1877;2.1255,2.6495,-2.3825;1.754,1.2349,-.0765;2.2746,3.2166,-3.3056;2.3421,.5127,-3.7367;2.4162,-.5547,-3.575;1.5131,.7059,-4.4053;3.2477,.8545,-4.2212;1.9246,4.8528,-1.1429;2.8922,5.2378,-1.468;1.162,5.2436,-1.819;1.7219,5.2207,-.1362;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.455892294119</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">0.025772152337 0.006986475011 0.004159837511 0.001291934982</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="54">0.000446918 0.001869246 0.002481930 0.003468249 0.004176332 0.006051435 0.007064861 0.007548230 0.019216926 0.026591605 0.030502644 0.038544252 0.039363526 0.040615052 0.048834798 0.062967276 0.064417513 0.064457041 0.081181318 0.083122081 0.090513784 0.095638401 0.103841556 0.107720220 0.112819104 0.121561287 0.125858605 0.149733625 0.166847710 0.189276055 0.205579387 0.229021001 0.242548674 0.254700494 0.298490272 0.337599389 0.377040394 0.486082420 0.543010535 0.618405786 0.721030867 0.728941034 0.853013311 0.854875014 0.876272574 0.882336631 0.904856987 0.925741648 0.942884164 1.054744858 1.090156801 1.172356179 1.330386592 1.348317651</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="B"
                              id="a1"
                              x3="1.55035462"
                              y3="0.46721739"
                              z3="1.17496805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37782998"
                              y3="1.09386113"
                              z3="2.17775787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57250809"
                              y3="-0.72466084"
                              z3="1.09368174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74378544"
                              y3="2.594062"
                              z3="-0.03974998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94744737"
                              y3="0.57194347"
                              z3="-1.24745045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92940006"
                              y3="3.34901291"
                              z3="-1.18423836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58267112"
                              y3="3.04506003"
                              z3="0.93946337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13804626"
                              y3="1.24948216"
                              z3="-2.43890001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94285748"
                              y3="-0.51644038"
                              z3="-1.18770989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12545784"
                              y3="2.64955347"
                              z3="-2.38256472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75400314"
                              y3="1.23491896"
                              z3="-0.07647059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.2745501"
                              y3="3.21660942"
                              z3="-3.30562726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34172034"
                              y3="0.51457756"
                              z3="-3.73252781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.41634392"
                              y3="-0.55868336"
                              z3="-3.57422333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.50956678"
                              y3="0.70674652"
                              z3="-4.40806692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.25143888"
                              y3="0.85602769"
                              z3="-4.22309892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92430672"
                              y3="4.85011938"
                              z3="-1.14249188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.89427614"
                              y3="5.23868474"
                              z3="-1.46869817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.16051011"
                              y3="5.24442709"
                              z3="-1.82040584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.72153043"
                              y3="5.22131701"
                              z3="-0.1344472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5504,.4672,1.175;1.3778,1.0939,2.1778;1.5725,-.7247,1.0937;1.7438,2.5941,-.0397;1.9474,.5719,-1.2475;1.9294,3.349,-1.1842;1.5827,3.0451,.9395;2.138,1.2495,-2.4389;1.9429,-.5164,-1.1877;2.1255,2.6496,-2.3826;1.754,1.2349,-.0765;2.2746,3.2166,-3.3056;2.3417,.5146,-3.7325;2.4163,-.5587,-3.5742;1.5096,.7067,-4.4081;3.2514,.856,-4.2231;1.9243,4.8501,-1.1425;2.8943,5.2387,-1.4687;1.1605,5.2444,-1.8204;1.7215,5.2213,-.1344;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456293192712</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">0.016519767322 0.004014615016 0.006770996579 0.001863293228</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="54">0.000274880 0.001671135 0.002446440 0.003465080 0.004175694 0.006038680 0.007060571 0.007547651 0.019213448 0.026590851 0.030500296 0.038524323 0.039363300 0.040614858 0.048834387 0.062967046 0.064401240 0.064447135 0.081179201 0.083115114 0.090512325 0.095632992 0.103838331 0.107698714 0.112818494 0.121485850 0.125831546 0.149733576 0.166406511 0.189258995 0.199578809 0.229020714 0.242518564 0.254689574 0.296656599 0.337595308 0.369752621 0.488901102 0.546396054 0.609025547 0.718874072 0.728935933 0.843996306 0.853133160 0.855222945 0.880064709 0.884350371 0.911366723 0.938083358 1.054692509 1.089439423 1.165923843 1.330222235 1.348334120</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.55042665"
                              y3="0.46731701"
                              z3="1.1748265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37792601"
                              y3="1.09399868"
                              z3="2.17768172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57260415"
                              y3="-0.72477043"
                              z3="1.09366154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74381508"
                              y3="2.59387262"
                              z3="-0.03963745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94738195"
                              y3="0.57203371"
                              z3="-1.24713052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9292746"
                              y3="3.34834586"
                              z3="-1.18411719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5827167"
                              y3="3.04506481"
                              z3="0.93941291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13798219"
                              y3="1.24980141"
                              z3="-2.43794319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94286567"
                              y3="-0.51629255"
                              z3="-1.18771876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12539197"
                              y3="2.64962471"
                              z3="-2.38251873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75401408"
                              y3="1.23494278"
                              z3="-0.07630047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27448318"
                              y3="3.21653571"
                              z3="-3.30563349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34170131"
                              y3="0.51578275"
                              z3="-3.7297721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.41574456"
                              y3="-0.56545436"
                              z3="-3.5721158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.5038129"
                              y3="0.70880193"
                              z3="-4.41201172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.25810075"
                              y3="0.85885571"
                              z3="-4.22549926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92391449"
                              y3="4.84781333"
                              z3="-1.14212847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.89706279"
                              y3="5.23979629"
                              z3="-1.46968268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.15830749"
                              y3="5.24557019"
                              z3="-1.82259712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.72107831"
                              y3="5.2221962"
                              z3="-0.13157605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5504,.4673,1.1748;1.3779,1.094,2.1777;1.5726,-.7248,1.0937;1.7438,2.5939,-.0396;1.9474,.572,-1.2471;1.9293,3.3483,-1.1841;1.5827,3.0451,.9394;2.138,1.2498,-2.4379;1.9429,-.5163,-1.1877;2.1254,2.6496,-2.3825;1.754,1.2349,-.0763;2.2745,3.2165,-3.3056;2.3417,.5158,-3.7298;2.4157,-.5655,-3.5721;1.5038,.7088,-4.412;3.2581,.8589,-4.2255;1.9239,4.8478,-1.1421;2.8971,5.2398,-1.4697;1.1583,5.2456,-1.8226;1.7211,5.2222,-.1316;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456524138368</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">0.002040381130 0.000632117073 0.008571619687 0.002687266106</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="54">-0.000173036 0.000597935 0.002439324 0.003463819 0.004174317 0.006033804 0.007056923 0.007546750 0.019212539 0.026586799 0.030503980 0.038510591 0.039354725 0.040614815 0.048833116 0.062966650 0.064389045 0.064441176 0.081178055 0.083078043 0.090512714 0.095653045 0.103833097 0.107662363 0.112812354 0.121433514 0.125825848 0.149733193 0.161061838 0.189228883 0.194792224 0.229019732 0.242502532 0.254586247 0.292223301 0.333436598 0.337727025 0.486054376 0.544150439 0.571401110 0.720970284 0.728922904 0.757752557 0.853006782 0.854913978 0.878758895 0.883040417 0.911459780 0.925582724 1.054645353 1.089235835 1.161453534 1.330126018 1.348320880</array>
            </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="B"
                              id="a1"
                              x3="1.55060711"
                              y3="0.46727435"
                              z3="1.17481351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37861816"
                              y3="1.09422968"
                              z3="2.17758035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57218742"
                              y3="-0.72485358"
                              z3="1.09361807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74378473"
                              y3="2.59377659"
                              z3="-0.03955076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94786704"
                              y3="0.57200964"
                              z3="-1.247053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92899656"
                              y3="3.34828252"
                              z3="-1.18406559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58254934"
                              y3="3.0449199"
                              z3="0.9394951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13835548"
                              y3="1.24969075"
                              z3="-2.43794055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94358204"
                              y3="-0.5162847"
                              z3="-1.1875576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12528228"
                              y3="2.64955705"
                              z3="-2.38246963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75429113"
                              y3="1.23488281"
                              z3="-0.07624037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27409294"
                              y3="3.21647307"
                              z3="-3.30561725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34256145"
                              y3="0.51538007"
                              z3="-3.73030434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.40717295"
                              y3="-0.56809614"
                              z3="-3.57158447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.50711252"
                              y3="0.71677354"
                              z3="-4.41625226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.26575566"
                              y3="0.85368104"
                              z3="-4.22108346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92295752"
                              y3="4.84804174"
                              z3="-1.14213409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.89403423"
                              y3="5.24060345"
                              z3="-1.4766785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.15221559"
                              y3="5.24519159"
                              z3="-1.81794492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.72658069"
                              y3="5.22230299"
                              z3="-0.12983056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5506,.4673,1.1748;1.3786,1.0942,2.1776;1.5722,-.7249,1.0936;1.7438,2.5938,-.0396;1.9479,.572,-1.2471;1.929,3.3483,-1.1841;1.5825,3.0449,.9395;2.1384,1.2497,-2.4379;1.9436,-.5163,-1.1876;2.1253,2.6496,-2.3825;1.7543,1.2349,-.0762;2.2741,3.2165,-3.3056;2.3426,.5154,-3.7303;2.4072,-.5681,-3.5716;1.5071,.7168,-4.4163;3.2658,.8537,-4.2211;1.923,4.848,-1.1421;2.894,5.2406,-1.4767;1.1522,5.2452,-1.8179;1.7266,5.2223,-.1298;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456535893481</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">0.000141551998 0.000039523137 0.014303747589 0.003875370234</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="54">-0.000184057 0.000593512 0.002436756 0.003461830 0.004174310 0.006024919 0.007057160 0.007546557 0.019211406 0.026585970 0.030502201 0.038515646 0.039342561 0.040610745 0.048832755 0.062965179 0.064389418 0.064437899 0.081178407 0.083071769 0.090503879 0.095654257 0.103811986 0.107663704 0.112805467 0.121480142 0.125825050 0.149731856 0.157890618 0.189251894 0.196706476 0.229019407 0.242496793 0.254505021 0.293337643 0.318767763 0.337633984 0.484667012 0.542320252 0.561988623 0.718712376 0.728910717 0.746146301 0.853107438 0.854835785 0.878604907 0.882971790 0.911511650 0.919860319 1.054530343 1.088353468 1.161112914 1.330121438 1.348305925</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.54973665"
                              y3="0.4672075"
                              z3="1.17465597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37803772"
                              y3="1.09416548"
                              z3="2.17747258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57044586"
                              y3="-0.72493598"
                              z3="1.09328793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74371548"
                              y3="2.59376043"
                              z3="-0.03949165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94798688"
                              y3="0.57201797"
                              z3="-1.24702647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92920957"
                              y3="3.34829307"
                              z3="-1.18395241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58228414"
                              y3="3.04483208"
                              z3="0.93956232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13886574"
                              y3="1.24970948"
                              z3="-2.43783689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94367511"
                              y3="-0.51627645"
                              z3="-1.18755064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12577786"
                              y3="2.64958008"
                              z3="-2.38232535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75410096"
                              y3="1.23486293"
                              z3="-0.07624814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27485208"
                              y3="3.21652953"
                              z3="-3.30540848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34393081"
                              y3="0.51540265"
                              z3="-3.73007247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.40033098"
                              y3="-0.56877934"
                              z3="-3.57210534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.51304199"
                              y3="0.723392"
                              z3="-4.41975834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.27194151"
                              y3="0.84789132"
                              z3="-4.21610861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92217085"
                              y3="4.84807515"
                              z3="-1.14230735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.88784728"
                              y3="5.24181655"
                              z3="-1.49098225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.14111224"
                              y3="5.24391146"
                              z3="-1.80726404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.73954114"
                              y3="5.22238045"
                              z3="-0.12734072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5497,.4672,1.1747;1.378,1.0942,2.1775;1.5704,-.7249,1.0933;1.7437,2.5938,-.0395;1.948,.572,-1.247;1.9292,3.3483,-1.184;1.5823,3.0448,.9396;2.1389,1.2497,-2.4378;1.9437,-.5163,-1.1876;2.1258,2.6496,-2.3823;1.7541,1.2349,-.0762;2.2749,3.2165,-3.3054;2.3439,.5154,-3.7301;2.4003,-.5688,-3.5721;1.513,.7234,-4.4198;3.2719,.8479,-4.2161;1.9222,4.8481,-1.1423;2.8878,5.2418,-1.491;1.1411,5.2439,-1.8073;1.7395,5.2224,-.1273;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456539300414</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">0.000282410419 0.000073789079 0.019291734001 0.005591532644</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="54">0.000180482 0.001412819 0.002736159 0.003667392 0.004177920 0.006761507 0.007072719 0.007565328 0.019276477 0.026596348 0.030609658 0.038547994 0.039475451 0.040680617 0.048832801 0.062981438 0.064434526 0.064502589 0.081181937 0.083115762 0.090605231 0.096086477 0.104034399 0.107756988 0.112889661 0.121568185 0.125836939 0.149737698 0.174816992 0.189328233 0.213004662 0.229022207 0.242604776 0.254828737 0.305787562 0.337602707 0.422878737 0.500092553 0.576895187 0.647078018 0.728935354 0.738875160 0.849790017 0.854736675 0.877694683 0.883326920 0.911288847 0.933389105 1.054668411 1.087659414 1.139908161 1.328312869 1.348293480 1.406513238</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="B"
                              id="a1"
                              x3="1.54902706"
                              y3="0.46717545"
                              z3="1.17462344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37736959"
                              y3="1.0941143"
                              z3="2.17745884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56936081"
                              y3="-0.72496248"
                              z3="1.09318338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74382793"
                              y3="2.59372986"
                              z3="-0.03940517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94767314"
                              y3="0.57195681"
                              z3="-1.24699754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92945599"
                              y3="3.34825616"
                              z3="-1.18386592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5825897"
                              y3="3.04479862"
                              z3="0.93969125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13913043"
                              y3="1.24963633"
                              z3="-2.43771453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.9429484"
                              y3="-0.5163419"
                              z3="-1.18755903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1262316"
                              y3="2.64951908"
                              z3="-2.38218407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75381373"
                              y3="1.23482852"
                              z3="-0.07621257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27570452"
                              y3="3.2164323"
                              z3="-3.3052313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34576766"
                              y3="0.51546391"
                              z3="-3.72982996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.38867673"
                              y3="-0.56965604"
                              z3="-3.57342164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.52294587"
                              y3="0.73452479"
                              z3="-4.42593792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.28173569"
                              y3="0.83831673"
                              z3="-4.20753329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.92084771"
                              y3="4.84807653"
                              z3="-1.14261431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87888208"
                              y3="5.24364554"
                              z3="-1.51027398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.12592792"
                              y3="5.2419297"
                              z3="-1.79266106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.75668826"
                              y3="5.22239216"
                              z3="-0.12431494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.549,.4672,1.1746;1.3774,1.0941,2.1775;1.5694,-.725,1.0932;1.7438,2.5937,-.0394;1.9477,.572,-1.247;1.9295,3.3483,-1.1839;1.5826,3.0448,.9397;2.1391,1.2496,-2.4377;1.9429,-.5163,-1.1876;2.1262,2.6495,-2.3822;1.7538,1.2348,-.0762;2.2757,3.2164,-3.3052;2.3458,.5155,-3.7298;2.3887,-.5697,-3.5734;1.5229,.7345,-4.4259;3.2817,.8383,-4.2075;1.9208,4.8481,-1.1426;2.8789,5.2436,-1.5103;1.1259,5.2419,-1.7927;1.7567,5.2224,-.1243;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456543240954</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">0.000595547319 0.000154572076 0.025319425794 0.008065610617</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="54">0.000242581 0.001188003 0.002633808 0.003573343 0.004177284 0.006451773 0.007072368 0.007552466 0.019255317 0.026590891 0.030575543 0.038528063 0.039351987 0.040623512 0.048831874 0.062972886 0.064447306 0.064513798 0.081180556 0.083003653 0.090565795 0.095909340 0.103940872 0.107810852 0.112854212 0.121579871 0.125846484 0.146685817 0.149743620 0.189304576 0.219941985 0.229015914 0.242687517 0.254001190 0.279180224 0.325107330 0.337627061 0.503945859 0.535999787 0.611124540 0.719997137 0.728992342 0.776901396 0.854738776 0.857898796 0.878674875 0.886850287 0.911649573 0.980042082 1.055568943 1.096629608 1.160031205 1.330098261 1.348404176</array>
            </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="B"
                              id="a1"
                              x3="1.54848359"
                              y3="0.4671882"
                              z3="1.17455118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37779943"
                              y3="1.0941516"
                              z3="2.17753716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56723719"
                              y3="-0.72496804"
                              z3="1.09286483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74432247"
                              y3="2.59371748"
                              z3="-0.03932279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94763586"
                              y3="0.57193091"
                              z3="-1.2469805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92966058"
                              y3="3.34823915"
                              z3="-1.18385943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58345297"
                              y3="3.04477712"
                              z3="0.93985116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13953371"
                              y3="1.24958541"
                              z3="-2.43760139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94249581"
                              y3="-0.51636916"
                              z3="-1.18757552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12655997"
                              y3="2.64949481"
                              z3="-2.38214148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75392755"
                              y3="1.23483196"
                              z3="-0.0761678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27608711"
                              y3="3.21633236"
                              z3="-3.30523125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34826913"
                              y3="0.51548269"
                              z3="-3.72937394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.36897197"
                              y3="-0.57120088"
                              z3="-3.5756128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.53848856"
                              y3="0.75240787"
                              z3="-4.43565102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.29697041"
                              y3="0.82221869"
                              z3="-4.19402888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91851786"
                              y3="4.84803839"
                              z3="-1.14299051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86557934"
                              y3="5.24637247"
                              z3="-1.53559341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.10558258"
                              y3="5.23918614"
                              z3="-1.7726225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.77902874"
                              y3="5.2224192"
                              z3="-0.12085146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5485,.4672,1.1746;1.3778,1.0942,2.1775;1.5672,-.725,1.0929;1.7443,2.5937,-.0393;1.9476,.5719,-1.247;1.9297,3.3482,-1.1839;1.5835,3.0448,.9399;2.1395,1.2496,-2.4376;1.9425,-.5164,-1.1876;2.1266,2.6495,-2.3821;1.7539,1.2348,-.0762;2.2761,3.2163,-3.3052;2.3483,.5155,-3.7294;2.369,-.5712,-3.5756;1.5385,.7524,-4.4357;3.297,.8222,-4.194;1.9185,4.848,-1.143;2.8656,5.2464,-1.5356;1.1056,5.2392,-1.7726;1.779,5.2224,-.1209;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456546144057</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">0.001513613228 0.000339920252 0.003153357269 0.001151669024</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="54">0.000368195 0.001185274 0.002622617 0.003570895 0.004177225 0.006452167 0.007067711 0.007551523 0.019255824 0.026590014 0.030576212 0.038507873 0.039348779 0.040618615 0.048830304 0.062970858 0.064418150 0.064491884 0.081179246 0.082995573 0.090557453 0.095896806 0.103921598 0.107772559 0.112841636 0.121495240 0.125854231 0.144738113 0.149742960 0.189306475 0.215734503 0.229015589 0.242682753 0.253977879 0.275331692 0.328619879 0.337633399 0.502976114 0.533131245 0.617665044 0.717385469 0.728976011 0.792406973 0.854739727 0.857917165 0.878654157 0.886340185 0.911679512 0.997588267 1.056120039 1.101254493 1.160709936 1.330110854 1.348415001</array>
            </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="B"
                              id="a1"
                              x3="1.54840949"
                              y3="0.46724495"
                              z3="1.17450916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37815007"
                              y3="1.09426692"
                              z3="2.1775336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56653743"
                              y3="-0.72492199"
                              z3="1.09277018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74459411"
                              y3="2.59372782"
                              z3="-0.03934858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94764838"
                              y3="0.57193451"
                              z3="-1.24701867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92976143"
                              y3="3.34824752"
                              z3="-1.18391782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58390574"
                              y3="3.04480948"
                              z3="0.93984523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13963464"
                              y3="1.24958589"
                              z3="-2.43762564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94232386"
                              y3="-0.51636947"
                              z3="-1.18763095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12664494"
                              y3="2.64950498"
                              z3="-2.38220379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75406347"
                              y3="1.23485041"
                              z3="-0.07619442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27611914"
                              y3="3.21630086"
                              z3="-3.30533471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34864606"
                              y3="0.51541496"
                              z3="-3.72931415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.36603333"
                              y3="-0.57109145"
                              z3="-3.57616254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.54119757"
                              y3="0.75474674"
                              z3="-4.43689402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.29878167"
                              y3="0.81945881"
                              z3="-4.19197168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91808723"
                              y3="4.84803192"
                              z3="-1.14297316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86312972"
                              y3="5.24695414"
                              z3="-1.53861632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.103089"
                              y3="5.23874934"
                              z3="-1.76946914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.78184755"
                              y3="5.22239"
                              z3="-0.12078291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5484,.4672,1.1745;1.3782,1.0943,2.1775;1.5665,-.7249,1.0928;1.7446,2.5937,-.0393;1.9476,.5719,-1.247;1.9298,3.3482,-1.1839;1.5839,3.0448,.9398;2.1396,1.2496,-2.4376;1.9423,-.5164,-1.1876;2.1266,2.6495,-2.3822;1.7541,1.2349,-.0762;2.2761,3.2163,-3.3053;2.3486,.5154,-3.7293;2.366,-.5711,-3.5762;1.5412,.7547,-4.4369;3.2988,.8195,-4.192;1.9181,4.848,-1.143;2.8631,5.247,-1.5386;1.1031,5.2387,-1.7695;1.7818,5.2224,-.1208;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456548174550</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">0.000537975521 0.000174502602 0.004753386137 0.001661423723</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="54">0.000211424 0.001177718 0.002660928 0.003576527 0.004177498 0.006458890 0.007065291 0.007553073 0.019255489 0.026589479 0.030583530 0.038533802 0.039364698 0.040628014 0.048830102 0.062961281 0.064382007 0.064467756 0.081181140 0.083017657 0.090573662 0.095934066 0.103960693 0.107786108 0.112849253 0.121485348 0.125848742 0.149727489 0.150805909 0.189269971 0.198697668 0.229017386 0.242683424 0.254191222 0.289422159 0.291764767 0.337618564 0.481752843 0.540503487 0.543705651 0.722886719 0.725704403 0.729074971 0.854746297 0.857968335 0.878641887 0.882690201 0.911620087 0.927526348 1.054695649 1.090207855 1.160213869 1.330099490 1.348316997</array>
            </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="B"
                              id="a1"
                              x3="1.54844358"
                              y3="0.46729585"
                              z3="1.1745328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37785295"
                              y3="1.0943196"
                              z3="2.17749733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5670333"
                              y3="-0.72485432"
                              z3="1.09290316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7445991"
                              y3="2.59373722"
                              z3="-0.03940151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94746911"
                              y3="0.57191795"
                              z3="-1.24705877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92978101"
                              y3="3.34825112"
                              z3="-1.1839817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58400077"
                              y3="3.04484903"
                              z3="0.93979489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13952833"
                              y3="1.24956527"
                              z3="-2.43766238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94202818"
                              y3="-0.51639058"
                              z3="-1.1876743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12662861"
                              y3="2.64949053"
                              z3="-2.38226135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75397029"
                              y3="1.23485965"
                              z3="-0.07622803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27617118"
                              y3="3.21624563"
                              z3="-3.3054137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34907874"
                              y3="0.51539891"
                              z3="-3.72927312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.3618334"
                              y3="-0.57081933"
                              z3="-3.57703647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.54515019"
                              y3="0.75826836"
                              z3="-4.43882843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.30135653"
                              y3="0.81567907"
                              z3="-4.18880544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91770525"
                              y3="4.84803796"
                              z3="-1.1430248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86031531"
                              y3="5.2474657"
                              z3="-1.5433697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09934382"
                              y3="5.23814279"
                              z3="-1.7652044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.78631518"
                              y3="5.22237595"
                              z3="-0.12030442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5484,.4673,1.1745;1.3779,1.0943,2.1775;1.567,-.7249,1.0929;1.7446,2.5937,-.0394;1.9475,.5719,-1.2471;1.9298,3.3483,-1.184;1.584,3.0448,.9398;2.1395,1.2496,-2.4377;1.942,-.5164,-1.1877;2.1266,2.6495,-2.3823;1.754,1.2349,-.0762;2.2762,3.2162,-3.3054;2.3491,.5154,-3.7293;2.3618,-.5708,-3.577;1.5452,.7583,-4.4388;3.3014,.8157,-4.1888;1.9177,4.848,-1.143;2.8603,5.2475,-1.5434;1.0993,5.2381,-1.7652;1.7863,5.2224,-.1203;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456549323315</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">0.000072780419 0.000023961107 0.008740240645 0.002395783999</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="54">0.000154947 0.001131840 0.002666073 0.003573777 0.004177436 0.006455164 0.007062104 0.007553417 0.019257270 0.026588605 0.030583942 0.038522601 0.039369561 0.040625424 0.048829687 0.062990118 0.064354456 0.064471127 0.081183522 0.083016129 0.090572464 0.095933488 0.103957889 0.107710408 0.112814956 0.121391129 0.125867072 0.149725381 0.151359161 0.189256486 0.191500204 0.229017450 0.242675536 0.254210558 0.282507539 0.300888643 0.337620592 0.480744426 0.537261002 0.549783637 0.719579178 0.728964941 0.733921705 0.854802204 0.857936097 0.878813299 0.882412237 0.912038910 0.929775070 1.054736795 1.090580227 1.160512574 1.330108301 1.348298914</array>
            </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="B"
                              id="a1"
                              x3="1.54914979"
                              y3="0.467343"
                              z3="1.17468133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37860417"
                              y3="1.09436743"
                              z3="2.17765158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56800268"
                              y3="-0.72480218"
                              z3="1.09311722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74485966"
                              y3="2.59374104"
                              z3="-0.03939953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94746461"
                              y3="0.57189149"
                              z3="-1.24704792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9296194"
                              y3="3.34824085"
                              z3="-1.18407308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58451215"
                              y3="3.04488457"
                              z3="0.93982629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1392405"
                              y3="1.24951363"
                              z3="-2.43769672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94199646"
                              y3="-0.516417"
                              z3="-1.18763947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12623624"
                              y3="2.64945212"
                              z3="-2.38236137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75427959"
                              y3="1.23487199"
                              z3="-0.07617259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27545623"
                              y3="3.2161568"
                              z3="-3.30559753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34938649"
                              y3="0.51540533"
                              z3="-3.72921716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.35309316"
                              y3="-0.57124566"
                              z3="-3.57826797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.5510318"
                              y3="0.76560704"
                              z3="-4.44273442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.30660826"
                              y3="0.80893927"
                              z3="-4.18339454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91682638"
                              y3="4.84802634"
                              z3="-1.14317862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.85722795"
                              y3="5.24811513"
                              z3="-1.54716616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09587142"
                              y3="5.23744169"
                              z3="-1.76186572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.78913792"
                              y3="5.22230348"
                              z3="-0.12026395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5491,.4673,1.1747;1.3786,1.0944,2.1777;1.568,-.7248,1.0931;1.7449,2.5937,-.0394;1.9475,.5719,-1.247;1.9296,3.3482,-1.1841;1.5845,3.0449,.9398;2.1392,1.2495,-2.4377;1.942,-.5164,-1.1876;2.1262,2.6495,-2.3824;1.7543,1.2349,-.0762;2.2755,3.2162,-3.3056;2.3494,.5154,-3.7292;2.3531,-.5712,-3.5783;1.551,.7656,-4.4427;3.3066,.8089,-4.1834;1.9168,4.848,-1.1432;2.8572,5.2481,-1.5472;1.0959,5.2374,-1.7619;1.7891,5.2223,-.1203;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456550084692</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">0.000364009165 0.000097345378 0.010118601455 0.003455103308</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="54">0.000112675 0.001484512 0.002636316 0.003550847 0.004185504 0.006433412 0.007066631 0.007553541 0.019271144 0.026586680 0.030634600 0.038486505 0.039378774 0.040617582 0.048830482 0.062970823 0.064297681 0.064474248 0.081183562 0.083107188 0.090523270 0.095996027 0.103947171 0.107552343 0.112709125 0.121177133 0.125881647 0.149726013 0.160826875 0.176037607 0.189319576 0.229021614 0.242664942 0.254588985 0.275655245 0.337589635 0.351879994 0.475865734 0.531230298 0.610517289 0.716632611 0.728952300 0.837283281 0.855360374 0.866697511 0.879163476 0.888295230 0.913365578 0.946697387 1.054806890 1.090783715 1.167166955 1.330293276 1.348319871</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="B"
                              id="a1"
                              x3="1.54924891"
                              y3="0.46735708"
                              z3="1.17463845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37942156"
                              y3="1.09442399"
                              z3="2.17770785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56710857"
                              y3="-0.72481286"
                              z3="1.09292944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74521323"
                              y3="2.5937513"
                              z3="-0.03937944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94770668"
                              y3="0.57191955"
                              z3="-1.24705864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92960987"
                              y3="3.34826384"
                              z3="-1.18410684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5850177"
                              y3="3.04487379"
                              z3="0.93988398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13938986"
                              y3="1.24955214"
                              z3="-2.43770545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94220687"
                              y3="-0.51639393"
                              z3="-1.18766988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.126161"
                              y3="2.64949739"
                              z3="-2.38242258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75463043"
                              y3="1.23488943"
                              z3="-0.07616281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27508081"
                              y3="3.2161922"
                              z3="-3.30571696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35030406"
                              y3="0.51535524"
                              z3="-3.72901501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.34297456"
                              y3="-0.5714821"
                              z3="-3.57967344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.55890235"
                              y3="0.77403079"
                              z3="-4.44707891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.31306972"
                              y3="0.80040088"
                              z3="-4.17683024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91565092"
                              y3="4.8480275"
                              z3="-1.14330083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.85178356"
                              y3="5.24933087"
                              z3="-1.55641087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.08813518"
                              y3="5.23633883"
                              z3="-1.75430833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.79698901"
                              y3="5.22232043"
                              z3="-0.11911982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5492,.4674,1.1746;1.3794,1.0944,2.1777;1.5671,-.7248,1.0929;1.7452,2.5938,-.0394;1.9477,.5719,-1.2471;1.9296,3.3483,-1.1841;1.585,3.0449,.9399;2.1394,1.2496,-2.4377;1.9422,-.5164,-1.1877;2.1262,2.6495,-2.3824;1.7546,1.2349,-.0762;2.2751,3.2162,-3.3057;2.3503,.5154,-3.729;2.343,-.5715,-3.5797;1.5589,.774,-4.4471;3.3131,.8004,-4.1768;1.9157,4.848,-1.1433;2.8518,5.2493,-1.5564;1.0881,5.2363,-1.7543;1.797,5.2223,-.1191;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456551091673</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">0.000158457137 0.000048367719 0.017841564759 0.004976039090</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="54">0.000122186 0.001628691 0.002633850 0.003557771 0.004185834 0.006438279 0.007064169 0.007553188 0.019263630 0.026605349 0.030634267 0.038483845 0.039380036 0.040614272 0.048840615 0.062980806 0.064270891 0.064474394 0.081185202 0.083069719 0.090543527 0.095997370 0.103951546 0.107506017 0.112834542 0.121085698 0.125878236 0.149720306 0.157612624 0.172032788 0.189317355 0.229036461 0.242668300 0.254514948 0.272806016 0.337598630 0.345443879 0.472374032 0.529487558 0.602141695 0.715194657 0.728987089 0.819259880 0.855937493 0.863776849 0.878927243 0.885215514 0.914364645 0.935383004 1.054745192 1.090498901 1.165251806 1.330240329 1.348314183</array>
            </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="B"
                              id="a1"
                              x3="1.5506768"
                              y3="0.467434"
                              z3="1.17491132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.3811713"
                              y3="1.09455284"
                              z3="2.17800337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.56887371"
                              y3="-0.72472996"
                              z3="1.09332688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74561032"
                              y3="2.59374387"
                              z3="-0.03937567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94771168"
                              y3="0.57186821"
                              z3="-1.24705459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92905131"
                              y3="3.34824326"
                              z3="-1.18428207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58595987"
                              y3="3.04490335"
                              z3="0.93996248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13878889"
                              y3="1.24948491"
                              z3="-2.43780112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94222615"
                              y3="-0.5164523"
                              z3="-1.18763602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12515171"
                              y3="2.64944384"
                              z3="-2.38264042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75521212"
                              y3="1.23488983"
                              z3="-0.07607793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27332541"
                              y3="3.21606718"
                              z3="-3.30610535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.3510902"
                              y3="0.51533917"
                              z3="-3.7289239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.32513299"
                              y3="-0.57169167"
                              z3="-3.58249443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.57181198"
                              y3="0.78872304"
                              z3="-4.45490455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.32337128"
                              y3="0.78613928"
                              z3="-4.16546294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.913826"
                              y3="4.84800743"
                              z3="-1.1435932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.8456373"
                              y3="5.25044263"
                              z3="-1.5647525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.08057338"
                              y3="5.23508783"
                              z3="-1.74730518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.80340245"
                              y3="5.22233961"
                              z3="-0.11859453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5507,.4674,1.1749;1.3812,1.0946,2.178;1.5689,-.7247,1.0933;1.7456,2.5937,-.0394;1.9477,.5719,-1.2471;1.9291,3.3482,-1.1843;1.586,3.0449,.94;2.1388,1.2495,-2.4378;1.9422,-.5165,-1.1876;2.1252,2.6494,-2.3826;1.7552,1.2349,-.0761;2.2733,3.2161,-3.3061;2.3511,.5153,-3.7289;2.3251,-.5717,-3.5825;1.5718,.7887,-4.4549;3.3234,.7861,-4.1655;1.9138,4.848,-1.1436;2.8456,5.2504,-1.5648;1.0806,5.2351,-1.7473;1.8034,5.2223,-.1186;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456551978420</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">0.000388013781 0.000109263711 0.009582874680 0.002687198427</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="54">0.000165478 0.001576754 0.002641964 0.003562846 0.004187923 0.006442152 0.007064667 0.007555216 0.019267968 0.026609470 0.030628779 0.038484082 0.039379691 0.040611966 0.048839521 0.063039909 0.064279057 0.064477200 0.081181480 0.083182652 0.090603255 0.095979522 0.103954827 0.107529243 0.112968100 0.121175940 0.125880097 0.149726961 0.163075421 0.175263008 0.189319280 0.229035295 0.242681671 0.254831281 0.276195295 0.337610718 0.359261568 0.476390521 0.533824909 0.612559081 0.718068077 0.729016122 0.842946175 0.856559143 0.867244783 0.880179332 0.901627855 0.913985282 0.944571858 1.054780116 1.090776792 1.168448633 1.330291855 1.348317699</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.55122642"
                              y3="0.46743244"
                              z3="1.17493051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38242284"
                              y3="1.09456248"
                              z3="2.17813605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5686689"
                              y3="-0.72474736"
                              z3="1.09321313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74603957"
                              y3="2.59376065"
                              z3="-0.03933812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94800801"
                              y3="0.57191166"
                              z3="-1.24706388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92895288"
                              y3="3.34827473"
                              z3="-1.18431808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58658529"
                              y3="3.04489514"
                              z3="0.94004439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13878953"
                              y3="1.24954476"
                              z3="-2.43784388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94253895"
                              y3="-0.51641371"
                              z3="-1.18768089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12488452"
                              y3="2.64950181"
                              z3="-2.38272708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75574072"
                              y3="1.23490941"
                              z3="-0.07604415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27258727"
                              y3="3.21613822"
                              z3="-3.30626187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.351571"
                              y3="0.51528803"
                              z3="-3.72879095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.31555012"
                              y3="-0.57160866"
                              z3="-3.58401964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.57884427"
                              y3="0.79621056"
                              z3="-4.45856218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.3284615"
                              y3="0.77813232"
                              z3="-4.15960511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91274"
                              y3="4.84802446"
                              z3="-1.14370707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84201722"
                              y3="5.2513947"
                              z3="-1.56973377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07595219"
                              y3="5.23429764"
                              z3="-1.74322057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.80702364"
                              y3="5.22232709"
                              z3="-0.11820719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5512,.4674,1.1749;1.3824,1.0946,2.1781;1.5687,-.7247,1.0932;1.746,2.5938,-.0393;1.948,.5719,-1.2471;1.929,3.3483,-1.1843;1.5866,3.0449,.94;2.1388,1.2495,-2.4378;1.9425,-.5164,-1.1877;2.1249,2.6495,-2.3827;1.7557,1.2349,-.076;2.2726,3.2161,-3.3063;2.3516,.5153,-3.7288;2.3156,-.5716,-3.584;1.5788,.7962,-4.4586;3.3285,.7781,-4.1596;1.9127,4.848,-1.1437;2.842,5.2514,-1.5697;1.076,5.2343,-1.7432;1.807,5.2223,-.1182;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456552360474</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">0.000276676837 0.000064230316 0.005970318930 0.001535471978</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="54">0.000161558 0.001651827 0.002705086 0.003664526 0.004213938 0.006519361 0.007065263 0.007554820 0.019272040 0.026689818 0.030627003 0.038469584 0.039392774 0.040612426 0.048882249 0.063286324 0.064258306 0.064472837 0.081178960 0.083212320 0.091014664 0.095956227 0.103964820 0.107481153 0.114076053 0.121013211 0.125886502 0.149726006 0.151838060 0.172159382 0.189319341 0.229060875 0.242703571 0.255069362 0.269741903 0.334671466 0.337808836 0.470708808 0.526370472 0.598076076 0.712431997 0.728973645 0.798686402 0.855496460 0.860364411 0.881862423 0.888780196 0.918303641 0.939882452 1.054778196 1.090737211 1.163576854 1.330189102 1.348315993</array>
            </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="B"
                              id="a1"
                              x3="1.5520962"
                              y3="0.46744813"
                              z3="1.17510188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38330462"
                              y3="1.0945764"
                              z3="2.1783087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57013446"
                              y3="-0.72471736"
                              z3="1.09349456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74602125"
                              y3="2.59375409"
                              z3="-0.03934241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94787234"
                              y3="0.57188885"
                              z3="-1.24707137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92848678"
                              y3="3.34826278"
                              z3="-1.18439924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58683365"
                              y3="3.04490223"
                              z3="0.94007692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13829281"
                              y3="1.24952061"
                              z3="-2.43791628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94248769"
                              y3="-0.51643868"
                              z3="-1.18767264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12417068"
                              y3="2.64947609"
                              z3="-2.38283975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75588687"
                              y3="1.23490046"
                              z3="-0.07601013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27153088"
                              y3="3.21610505"
                              z3="-3.30643721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35164049"
                              y3="0.5152953"
                              z3="-3.72881563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.3095798"
                              y3="-0.57138433"
                              z3="-3.58512272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58324797"
                              y3="0.80094886"
                              z3="-4.46120494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.33146546"
                              y3="0.77336572"
                              z3="-4.15570471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91218438"
                              y3="4.84801792"
                              z3="-1.14381782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84112548"
                              y3="5.2513348"
                              z3="-1.57041436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07503663"
                              y3="5.23417351"
                              z3="-1.74277011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.80720641"
                              y3="5.22240593"
                              z3="-0.1182431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5521,.4674,1.1751;1.3833,1.0946,2.1783;1.5701,-.7247,1.0935;1.746,2.5938,-.0393;1.9479,.5719,-1.2471;1.9285,3.3483,-1.1844;1.5868,3.0449,.9401;2.1383,1.2495,-2.4379;1.9425,-.5164,-1.1877;2.1242,2.6495,-2.3828;1.7559,1.2349,-.076;2.2715,3.2161,-3.3064;2.3516,.5153,-3.7288;2.3096,-.5714,-3.5851;1.5832,.8009,-4.4612;3.3315,.7734,-4.1557;1.9122,4.848,-1.1438;2.8411,5.2513,-1.5704;1.075,5.2342,-1.7428;1.8072,5.2224,-.1182;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456552577218</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">0.000194865252 0.000057661502 0.008669568323 0.002081932430</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="54">0.000122058 0.001212599 0.002731674 0.003739563 0.004324688 0.006528180 0.007067199 0.007555703 0.019271331 0.026780810 0.030627148 0.038475491 0.039394642 0.040614048 0.048940556 0.063627113 0.064420938 0.064476684 0.081176524 0.083154864 0.091524682 0.096061177 0.103973248 0.107700083 0.115315820 0.120988339 0.125889347 0.139074626 0.149737705 0.181904552 0.189323913 0.229061071 0.242720274 0.254046613 0.263460466 0.304823871 0.337681333 0.480539449 0.520043458 0.590664789 0.708676064 0.728836418 0.758927520 0.854534842 0.858964277 0.881458344 0.893694630 0.922564074 0.998766680 1.055431722 1.095644460 1.160461579 1.330126794 1.348330829</array>
            </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="B"
                              id="a1"
                              x3="1.5532914"
                              y3="0.4674323"
                              z3="1.17528081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38480819"
                              y3="1.09453653"
                              z3="2.17855244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57149611"
                              y3="-0.72472705"
                              z3="1.09367773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74633406"
                              y3="2.59375728"
                              z3="-0.03928773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.9480697"
                              y3="0.5719028"
                              z3="-1.24705234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92812917"
                              y3="3.34827235"
                              z3="-1.18444404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58740045"
                              y3="3.04489623"
                              z3="0.94017591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13792737"
                              y3="1.2495466"
                              z3="-2.43798504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94279321"
                              y3="-0.51642805"
                              z3="-1.18766133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12349976"
                              y3="2.649495"
                              z3="-2.38294679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75645926"
                              y3="1.23490023"
                              z3="-0.0759259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.27023874"
                              y3="3.21614373"
                              z3="-3.30663324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35155495"
                              y3="0.51529179"
                              z3="-3.72881545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.30091023"
                              y3="-0.57122298"
                              z3="-3.58663088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58880624"
                              y3="0.80748864"
                              z3="-4.4643708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.33526331"
                              y3="0.7665756"
                              z3="-4.15076033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91132047"
                              y3="4.84803419"
                              z3="-1.14395735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84032454"
                              y3="5.25167975"
                              z3="-1.57017055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07428529"
                              y3="5.23388673"
                              z3="-1.74334808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.80569239"
                              y3="5.2223747"
                              z3="-0.11849737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5533,.4674,1.1753;1.3848,1.0945,2.1786;1.5715,-.7247,1.0937;1.7463,2.5938,-.0393;1.9481,.5719,-1.2471;1.9281,3.3483,-1.1844;1.5874,3.0449,.9402;2.1379,1.2495,-2.438;1.9428,-.5164,-1.1877;2.1235,2.6495,-2.3829;1.7565,1.2349,-.0759;2.2702,3.2161,-3.3066;2.3516,.5153,-3.7288;2.3009,-.5712,-3.5866;1.5888,.8075,-4.4644;3.3353,.7666,-4.1508;1.9113,4.848,-1.144;2.8403,5.2517,-1.5702;1.0743,5.2339,-1.7433;1.8057,5.2224,-.1185;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456552812978</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">0.000168331068 0.000051508001 0.005478431837 0.001668814655</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="54">0.000162732 0.000743773 0.002738527 0.003755986 0.004415601 0.006556182 0.007069975 0.007553019 0.019280742 0.026815914 0.030637305 0.038472112 0.039387064 0.040614875 0.048963266 0.063829493 0.064424651 0.064519401 0.081173538 0.082949109 0.091932783 0.096130604 0.104033332 0.107677048 0.116024403 0.120813153 0.125888222 0.127430259 0.149744273 0.184777728 0.189327854 0.229018367 0.242421639 0.242843798 0.258804783 0.291660523 0.337676384 0.486622987 0.513126322 0.578967502 0.702065061 0.728698640 0.746686007 0.855379771 0.859507300 0.881300539 0.895027616 0.940211478 0.982541568 1.055303984 1.095509435 1.159148900 1.330146411 1.348312718</array>
            </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="B"
                              id="a1"
                              x3="1.55463848"
                              y3="0.46739325"
                              z3="1.17547229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38650381"
                              y3="1.09446778"
                              z3="2.1788211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57318502"
                              y3="-0.72476292"
                              z3="1.09388455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74640247"
                              y3="2.59375741"
                              z3="-0.03924552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94822575"
                              y3="0.57193019"
                              z3="-1.24704022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92748959"
                              y3="3.3482842"
                              z3="-1.18449498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5876983"
                              y3="3.0448721"
                              z3="0.94026333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13735899"
                              y3="1.2495966"
                              z3="-2.43808309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94325604"
                              y3="-0.51640227"
                              z3="-1.18764147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12248575"
                              y3="2.64953037"
                              z3="-2.38308187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75693327"
                              y3="1.23489461"
                              z3="-0.07585384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26851377"
                              y3="3.2162304"
                              z3="-3.30684952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.351133"
                              y3="0.51529495"
                              z3="-3.7288636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.2954318"
                              y3="-0.57087479"
                              z3="-3.58762896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59198579"
                              y3="0.81124421"
                              z3="-4.4662639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.3369569"
                              y3="0.76237068"
                              z3="-4.1478182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91082164"
                              y3="4.84804124"
                              z3="-1.14404143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84197679"
                              y3="5.25127022"
                              z3="-1.56603081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07674185"
                              y3="5.23423056"
                              z3="-1.74730865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.80086583"
                              y3="5.22246756"
                              z3="-0.11899555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5546,.4674,1.1755;1.3865,1.0945,2.1788;1.5732,-.7248,1.0939;1.7464,2.5938,-.0392;1.9482,.5719,-1.247;1.9275,3.3483,-1.1845;1.5877,3.0449,.9403;2.1374,1.2496,-2.4381;1.9433,-.5164,-1.1876;2.1225,2.6495,-2.3831;1.7569,1.2349,-.0759;2.2685,3.2162,-3.3068;2.3511,.5153,-3.7289;2.2954,-.5709,-3.5876;1.592,.8112,-4.4663;3.337,.7624,-4.1478;1.9108,4.848,-1.144;2.842,5.2513,-1.566;1.0767,5.2342,-1.7473;1.8009,5.2225,-.119;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456553024020</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">0.000271666860 0.000076547917 0.009713082944 0.002412200634</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="54">0.000038507 0.000578977 0.002744751 0.003759565 0.004415111 0.006570993 0.007069805 0.007558439 0.019302531 0.026816059 0.030650998 0.038508466 0.039403231 0.040621463 0.048962641 0.063857425 0.064482013 0.064532854 0.081174876 0.083382825 0.091896761 0.096237177 0.104031649 0.107643845 0.115934202 0.121391655 0.125896984 0.147730847 0.149862211 0.189304470 0.204259675 0.229068965 0.242716180 0.256183747 0.271655175 0.314299606 0.337724486 0.500936061 0.531256273 0.602507544 0.711780339 0.729082400 0.778131244 0.855379607 0.859295601 0.885294234 0.895227474 0.942633253 1.021491284 1.056829362 1.105993451 1.161257260 1.330198740 1.348358317</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.55632314"
                              y3="0.46737941"
                              z3="1.17575836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38846503"
                              y3="1.09443946"
                              z3="2.17916168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57543538"
                              y3="-0.72476791"
                              z3="1.09425189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74660634"
                              y3="2.59374721"
                              z3="-0.03919085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94837299"
                              y3="0.57192217"
                              z3="-1.2470067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9267975"
                              y3="3.34827614"
                              z3="-1.18457623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58825312"
                              y3="3.04485898"
                              z3="0.94037412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13666544"
                              y3="1.24960015"
                              z3="-2.43818255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94366236"
                              y3="-0.51641382"
                              z3="-1.18758414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12131918"
                              y3="2.64952569"
                              z3="-2.38324546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.7575557"
                              y3="1.23488049"
                              z3="-0.07574103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26649712"
                              y3="3.21624486"
                              z3="-3.30713856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35085207"
                              y3="0.51531146"
                              z3="-3.72891149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.28571871"
                              y3="-0.57074244"
                              z3="-3.58925814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59793518"
                              y3="0.81862186"
                              z3="-4.47006839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.34119627"
                              y3="0.75499006"
                              z3="-4.14228534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.90991357"
                              y3="4.84803766"
                              z3="-1.14421209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84229385"
                              y3="5.25120789"
                              z3="-1.56378583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07739695"
                              y3="5.23421424"
                              z3="-1.74978805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.79734494"
                              y3="5.22250282"
                              z3="-0.11937152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5563,.4674,1.1758;1.3885,1.0944,2.1792;1.5754,-.7248,1.0943;1.7466,2.5937,-.0392;1.9484,.5719,-1.247;1.9268,3.3483,-1.1846;1.5883,3.0449,.9404;2.1367,1.2496,-2.4382;1.9437,-.5164,-1.1876;2.1213,2.6495,-2.3832;1.7576,1.2349,-.0757;2.2665,3.2162,-3.3071;2.3509,.5153,-3.7289;2.2857,-.5707,-3.5893;1.5979,.8186,-4.4701;3.3412,.755,-4.1423;1.9099,4.848,-1.1442;2.8423,5.2512,-1.5638;1.0774,5.2342,-1.7498;1.7973,5.2225,-.1194;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456553100358</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">0.000082348122 0.000027012709 0.004712420342 0.001415990925</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="54">0.000165176 0.000574943 0.002785889 0.003791124 0.004451198 0.006608273 0.007087648 0.007557551 0.019309689 0.026868597 0.030652695 0.038514196 0.039403356 0.040628467 0.048978409 0.063923611 0.064475287 0.064531581 0.081174075 0.083345635 0.092188027 0.096254405 0.104017512 0.107566675 0.116648703 0.121391254 0.125888617 0.142699467 0.149793778 0.189297195 0.200738012 0.229058375 0.242671392 0.254354686 0.263108741 0.305531111 0.337720539 0.496446943 0.523261490 0.577348778 0.706349965 0.729065591 0.752581379 0.855543250 0.858825249 0.885492003 0.895162139 0.934600993 1.002521607 1.055541770 1.096504509 1.159979326 1.330184187 1.348359886</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="B"
                              id="a1"
                              x3="1.55650356"
                              y3="0.46735872"
                              z3="1.1757751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38865875"
                              y3="1.09441014"
                              z3="2.17918649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57564972"
                              y3="-0.7247922"
                              z3="1.09425735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74662123"
                              y3="2.5937468"
                              z3="-0.03917062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94849394"
                              y3="0.5719352"
                              z3="-1.24698799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92678213"
                              y3="3.34827821"
                              z3="-1.18455007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58820178"
                              y3="3.04484875"
                              z3="0.94038564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13664848"
                              y3="1.24961986"
                              z3="-2.43818394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94386784"
                              y3="-0.51639977"
                              z3="-1.18756193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12126341"
                              y3="2.64953918"
                              z3="-2.38323542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75767023"
                              y3="1.23487802"
                              z3="-0.07572055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26632603"
                              y3="3.21628481"
                              z3="-3.30712708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35037276"
                              y3="0.51531623"
                              z3="-3.72897231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.28849568"
                              y3="-0.57071574"
                              z3="-3.58881664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59520956"
                              y3="0.81604461"
                              z3="-4.46859708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.33895912"
                              y3="0.75746955"
                              z3="-4.14450067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91023105"
                              y3="4.84803994"
                              z3="-1.14416432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.8449186"
                              y3="5.25083367"
                              z3="-1.55907341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.08093098"
                              y3="5.2346815"
                              z3="-1.7538722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.7928"
                              y3="5.22245887"
                              z3="-0.11987068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5565,.4674,1.1758;1.3887,1.0944,2.1792;1.5756,-.7248,1.0943;1.7466,2.5937,-.0392;1.9485,.5719,-1.247;1.9268,3.3483,-1.1846;1.5882,3.0448,.9404;2.1366,1.2496,-2.4382;1.9439,-.5164,-1.1876;2.1213,2.6495,-2.3832;1.7577,1.2349,-.0757;2.2663,3.2163,-3.3071;2.3504,.5153,-3.729;2.2885,-.5707,-3.5888;1.5952,.816,-4.4686;3.339,.7575,-4.1445;1.9102,4.848,-1.1442;2.8449,5.2508,-1.5591;1.0809,5.2347,-1.7539;1.7928,5.2225,-.1199;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456553265052</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">0.000160598838 0.000044876665 0.003838624969 0.001025458585</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="54">0.000195935 0.000348181 0.002773773 0.003789332 0.004470232 0.006628135 0.007086133 0.007558735 0.019308553 0.026871964 0.030667898 0.038516505 0.039419616 0.040626601 0.048985584 0.063964255 0.064468000 0.064595573 0.081183516 0.083486829 0.092259817 0.096331037 0.104229469 0.107623157 0.116949068 0.121392694 0.125945412 0.149677837 0.153078913 0.189298713 0.200178252 0.229092084 0.242710625 0.257671533 0.274652866 0.337279593 0.340540778 0.492276805 0.533428866 0.610843434 0.712268975 0.729105215 0.807587543 0.856098829 0.858544844 0.887162594 0.897611335 0.967633250 0.998213092 1.055817067 1.098937202 1.163969874 1.330231222 1.348393984</array>
            </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="B"
                              id="a1"
                              x3="1.55679877"
                              y3="0.46734324"
                              z3="1.17580646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38907798"
                              y3="1.09439426"
                              z3="2.17924053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.5759067"
                              y3="-0.72481403"
                              z3="1.09427033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7466224"
                              y3="2.59374502"
                              z3="-0.03915712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94865704"
                              y3="0.57194783"
                              z3="-1.24696722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9266388"
                              y3="3.34828087"
                              z3="-1.18455046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58817174"
                              y3="3.04483595"
                              z3="0.94039695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13656839"
                              y3="1.24963933"
                              z3="-2.43819527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94419686"
                              y3="-0.51638628"
                              z3="-1.18752437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12103223"
                              y3="2.64955474"
                              z3="-2.38325825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75783674"
                              y3="1.23487718"
                              z3="-0.07569548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26586696"
                              y3="3.21631903"
                              z3="-3.30717104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34999365"
                              y3="0.51532101"
                              z3="-3.72901198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.28962461"
                              y3="-0.57080207"
                              z3="-3.58853103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59361578"
                              y3="0.81487682"
                              z3="-4.4679335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.33786238"
                              y3="0.75865494"
                              z3="-4.14567088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91037154"
                              y3="4.84803412"
                              z3="-1.14413879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84694526"
                              y3="5.25046013"
                              z3="-1.55523479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.08376309"
                              y3="5.23508108"
                              z3="-1.75720232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.7890539"
                              y3="5.22247318"
                              z3="-0.12027212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5568,.4673,1.1758;1.3891,1.0944,2.1792;1.5759,-.7248,1.0943;1.7466,2.5937,-.0392;1.9487,.5719,-1.247;1.9266,3.3483,-1.1846;1.5882,3.0448,.9404;2.1366,1.2496,-2.4382;1.9442,-.5164,-1.1875;2.121,2.6496,-2.3833;1.7578,1.2349,-.0757;2.2659,3.2163,-3.3072;2.35,.5153,-3.729;2.2896,-.5708,-3.5885;1.5936,.8149,-4.4679;3.3379,.7587,-4.1457;1.9104,4.848,-1.1441;2.8469,5.2505,-1.5552;1.0838,5.2351,-1.7572;1.7891,5.2225,-.1203;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456553347765</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">0.000113695509 0.000028752675 0.004590300354 0.001334253303</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="54">0.000178577 0.000299463 0.002788624 0.003794174 0.004485794 0.006771365 0.007084177 0.007564947 0.019382162 0.026867121 0.030749977 0.038517204 0.039413183 0.040635369 0.048985316 0.063980724 0.064458582 0.064620574 0.081193293 0.083545439 0.092279912 0.096622175 0.104535215 0.107603586 0.116965645 0.121389394 0.126055881 0.149663481 0.153267081 0.189285229 0.195687663 0.229082975 0.242707803 0.257692011 0.274617557 0.329977522 0.338129149 0.485263378 0.535965857 0.580120199 0.713355823 0.729152301 0.763626157 0.857277244 0.858801581 0.891237497 0.897123235 0.937664844 0.988181639 1.055059307 1.093473705 1.161161653 1.330212350 1.348370533</array>
            </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>
                        <atom elementType="B"
                              id="a1"
                              x3="1.55646382"
                              y3="0.46734967"
                              z3="1.17577675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.38852751"
                              y3="1.09441709"
                              z3="2.17916496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.57563044"
                              y3="-0.72481"
                              z3="1.09426882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74654582"
                              y3="2.59373521"
                              z3="-0.03916244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.94865439"
                              y3="0.57192684"
                              z3="-1.24694683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92680401"
                              y3="3.3482641"
                              z3="-1.18452099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58796566"
                              y3="3.04483624"
                              z3="0.94036511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13670216"
                              y3="1.24961087"
                              z3="-2.43815522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.94417528"
                              y3="-0.51640584"
                              z3="-1.18748729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.12128983"
                              y3="2.64952897"
                              z3="-2.38320339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.75770592"
                              y3="1.23486853"
                              z3="-0.07569942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.26630235"
                              y3="3.21628101"
                              z3="-3.30709289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34973905"
                              y3="0.51533566"
                              z3="-3.72906538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.29421491"
                              y3="-0.57098549"
                              z3="-3.58771689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58992186"
                              y3="0.81127441"
                              z3="-4.46607378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.33541679"
                              y3="0.76258822"
                              z3="-4.14871572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.91086627"
                              y3="4.84802015"
                              z3="-1.14407467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84867468"
                              y3="5.25017688"
                              z3="-1.55269249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.08598551"
                              y3="5.235395"
                              z3="-1.75926961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.78701858"
                              y3="5.22242884"
                              z3="-0.120499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5565,.4673,1.1758;1.3885,1.0944,2.1792;1.5756,-.7248,1.0943;1.7465,2.5937,-.0392;1.9487,.5719,-1.2469;1.9268,3.3483,-1.1845;1.588,3.0448,.9404;2.1367,1.2496,-2.4382;1.9442,-.5164,-1.1875;2.1213,2.6495,-2.3832;1.7577,1.2349,-.0757;2.2663,3.2163,-3.3071;2.3497,.5153,-3.7291;2.2942,-.571,-3.5877;1.5899,.8113,-4.4661;3.3354,.7626,-4.1487;1.9109,4.848,-1.1441;2.8487,5.2502,-1.5527;1.086,5.2354,-1.7593;1.787,5.2224,-.1205;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456553397676</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">0.000026254905 0.000007776327 0.000847390238 0.000221626095</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000685586171 0.000457057447</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="54">0.000156226 0.000304381 0.002787766 0.003791863 0.004493280 0.006804382 0.007090508 0.007566109 0.019381032 0.026866437 0.030789083 0.038511157 0.039385117 0.040634584 0.048980923 0.064009864 0.064481107 0.064651360 0.081224883 0.083352258 0.092287527 0.096749225 0.104586843 0.107719900 0.116393299 0.121384493 0.126236415 0.141235247 0.149792723 0.186947842 0.189434518 0.229040394 0.242850671 0.253128954 0.260864106 0.283723657 0.337750222 0.479030631 0.520823440 0.539421569 0.706741583 0.721005103 0.729183573 0.858204340 0.859342556 0.889307564 0.897142412 0.925116444 0.991072625 1.054854768 1.091672652 1.159117221 1.330159919 1.348329044</array>
            </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">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="54">71.91219033 78.89999317 165.21757967 193.83154701 218.22456311 274.77058143 289.47087042 343.98077861 472.47690886 487.43912016 517.55258986 527.73267736 536.15636250 602.80746091 698.30798198 907.67099985 917.74616835 937.75272825 975.35018555 1000.39501744 1002.49115977 1016.54462996 1040.95321391 1050.67958623 1062.67872963 1066.58703611 1076.85241251 1207.05953170 1213.82446955 1256.48041675 1341.52433818 1342.07942626 1386.16564746 1406.63545325 1410.16984158 1447.05670231 1453.72932654 1455.99916426 1458.12118801 1505.32028084 1523.31969039 1680.39739025 1696.41632026 2659.22654876 2786.22848057 3071.22984750 3071.60349041 3166.60293008 3166.86125386 3190.24528339 3190.78505502 3213.89960147 3259.82820305 3262.85734206</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="54">1.02996381 1.03940618 3.13908840 2.90924685 2.02426435 2.54367747 2.50957592 1.21556849 2.43850754 3.40712450 2.63562444 5.43641218 5.03937922 4.27349858 2.17367715 1.43929726 1.45883088 1.36298469 2.27515528 1.31813136 2.33056684 1.41299535 2.09290518 1.62017534 1.56782995 3.92234551 1.66944005 1.39216968 1.40575108 1.36376849 2.65457950 1.23732124 3.80851144 1.44291233 1.38617383 1.46058367 1.05993794 1.06319025 1.10446560 2.00377125 3.36108520 6.01923776 5.71815262 1.04863148 1.13958208 1.03784526 1.03790421 1.10376547 1.10384286 1.10592493 1.10589638 1.09432640 1.09546607 1.09830334</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.53029376"
                              y3="1.40723334"
                              z3="0.00028463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38362583"
                              y3="0.71897971"
                              z3="-0.03668509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.58696525"
                              y3="2.08119976"
                              z3="-0.86614388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.61722626"
                              y3="2.02233071"
                              z3="0.90746143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="-2.53398609"
                              y3="1.40085481"
                              z3="-0.00102184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.58895989"
                              y3="2.08051039"
                              z3="0.86104481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="-2.62375935"
                              y3="2.00995341"
                              z3="-0.91197347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.38662693"
                              y3="0.71215661"
                              z3="0.04235991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a5 a11" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a6 a10" order="S"/>
                        <bond atomRefs2="a6 a17" order="S"/>
                        <bond atomRefs2="a8 a13" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                     </bondArray>
                     <formula concise="C7H11BN">
                        <atomArray count="7 11 1 1" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">108.89259999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:.0044,-2.8716,-.0018;-1.0581,-3.4187,-.0049;1.0683,-3.4161,-.0015;-1.1809,-.7202,.0023;1.1828,-.7163,0;-1.2279,.6624,.0013;-2.0798,-1.3367,.0039;1.2256,.6664,-.0009;2.084,-1.3294,0;-.0023,1.3411,-.0008;.0021,-1.3898,.0011;-.0044,2.4346,-.0022;2.5303,1.4072,.0003;3.3836,.719,-.0367;2.587,2.0812,-.8661;2.6172,2.0223,.9075;-2.534,1.4009,-.001;-2.589,2.0805,.861;-2.6238,2.01,-.912;-3.3866,.7122,.0424;</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">-352.456553399905</scalar>
                     <scalar cmlx:templateRef="zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.169400325515</scalar>
                     <scalar cmlx:templateRef="elec-zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-352.287153074390</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">0.175874240173</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.179650978450</scalar>
                     <scalar cmlx:templateRef="enthalpy"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-352.276902421455</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">0.000064164204</scalar>
                     <scalar cmlx:templateRef="entropy-rot"
                             dataType="xsd:double"
                             dictRef="cc:s.rot"
                             units="nonsi2:hartree.K-1">0.000046255847</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">0.000038718870</scalar>
                     <scalar cmlx:templateRef="gibbs-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.135185208829</scalar>
                     <scalar cmlx:templateRef="gibbs"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-352.321368191076</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="B"
                        id="a1"
                        x3="1.55628709"
                        y3="0.46735151"
                        z3="1.17574595">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a2"
                        x3="1.38833418"
                        y3="1.09441984"
                        z3="2.17913094">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a3"
                        x3="1.57536257"
                        y3="-0.72480869"
                        z3="1.09422412">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="1.74653268"
                        y3="2.59373661"
                        z3="-0.03916875">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="1.94866411"
                        y3="0.57192815"
                        z3="-1.24694848">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="1.92687156"
                        y3="3.34826634"
                        z3="-1.18451634">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="1.58791306"
                        y3="3.04483754"
                        z3="0.94035303">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a8"
                        x3="2.13679217"
                        y3="1.24961147"
                        z3="-2.43814333">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="1.94416852"
                        y3="-0.5164044"
                        z3="-1.18748984">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a10"
                        x3="2.12141268"
                        y3="2.64953128"
                        z3="-2.38318908">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a11"
                        x3="1.75765904"
                        y3="1.2348707"
                        z3="-0.0757096">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="2.26650321"
                        y3="3.21627894"
                        z3="-3.30706958">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="2.34982083"
                        y3="0.51533488"
                        z3="-3.72905141">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="2.29466092"
                        y3="-0.57103072"
                        z3="-3.58762083">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="1.58970305"
                        y3="0.81098398"
                        z3="-4.46590509">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="3.33535012"
                        y3="0.76290425"
                        z3="-4.14894806">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="1.91089658"
                        y3="4.84802092"
                        z3="-1.14406591">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="2.8483075"
                        y3="5.25023275"
                        z3="-1.55345465">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="1.08549899"
                        y3="5.23533437"
                        z3="-1.75855783">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="1.78786597"
                        y3="5.22243663"
                        z3="-0.12041561">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
               </bondArray>
               <formula concise="C7H11BN">
                  <atomArray count="7 11 1 1" elementType="C H B N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">108.89259999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H11BN/c1-6-3-7(2)5-9(8)4-6/h3-5H,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,10,5,4,8,6,1,11/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3/rA:20nBHHC3C3C3HC3HC3NHCHHHCHHH/rB:s1;s1;;;s4;s4;s5;s5;s6s8;s1s4s5;s10;s8;s13;s13;s13;s6;s17;s17;s17;/rC:1.5563,.4674,1.1757;1.3883,1.0944,2.1791;1.5754,-.7248,1.0942;1.7465,2.5937,-.0392;1.9487,.5719,-1.2469;1.9269,3.3483,-1.1845;1.5879,3.0448,.9404;2.1368,1.2496,-2.4381;1.9442,-.5164,-1.1875;2.1214,2.6495,-2.3832;1.7577,1.2349,-.0757;2.2665,3.2163,-3.3071;2.3498,.5153,-3.7291;2.2947,-.571,-3.5876;1.5897,.811,-4.4659;3.3354,.7629,-4.1489;1.9109,4.848,-1.1441;2.8483,5.2502,-1.5535;1.0855,5.2353,-1.7586;1.7879,5.2224,-.1204;</scalar>
               </formula>
            </molecule>
            <module dictRef="energy.info" id="energy.info1">
               <scalar cmlx:templateRef="symmetry-group"
                       dataType="xsd:string"
                       dictRef="cc:pointgroup">C1</scalar>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.456553399905</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array cmlx:templateRef="gradient-vector"
                      dataType="xsd:double"
                      dictRef="cc:grad"
                      size="60">0.000003390178 0.000000367394 0.000000414755 0.000002951526 0.000000303336 0.000000479428 0.000004997398 -0.000000091508 0.000000934263 -0.000000380647 0.000000099014 -0.000000172886 0.000002511838 0.000000022403 -0.000000078451 -0.000002164830 0.000000071247 -0.000000813062 -0.000000795073 0.000000075211 -0.000000186785 0.000001013162 -0.000000280272 -0.000000373038 0.000004173318 0.000000083763 0.000000835979 -0.000001341490 0.000000021766 -0.000000340632 0.000001749324 0.000000343239 0.000000349427 -0.000002754514 -0.000000211047 -0.000000379319 -0.000000279039 0.000006885231 0.000006742935 0.000002180325 -0.000010985079 0.000002377437 -0.000004478971 0.000000393369 -0.000003483372 0.000008627254 0.000003326035 -0.000002906318 -0.000005552937 0.000005529241 -0.000003560889 -0.000012268675 -0.000000708266 0.000002163587 0.000002368134 -0.000004164386 0.000005433670 -0.000003946281 -0.000001080691 -0.000007436729</array>
               <array cmlx:templateRef="hess"
                      dataType="xsd:double"
                      dictRef="cc:hessianmatrix"
                      size="1830">0.125231687 -0.008384279 0.489448886 -0.053338444 0.039215614 0.439156538 -0.042678673 0.014894635 0.024212763 0.021006358 0.016742304 -0.102897106 -0.100090046 -0.016275378 0.099150738 0.024097223 -0.089845565 -0.182555507 -0.029851110 0.096879977 -0.038909917 0.005186853 0.000565286 0.011711520 0.002330585 0.003468037 -0.247628224 -0.014825354 -0.000208784 -0.002213580 0.000628319 -0.025124844 -0.041823123 0.001313328 -0.013842349 0.001751476 -0.004040173 0.000110710 -0.001379653 -0.000257166 -0.003687284 -0.028997748 0.024283051 0.000489670 -0.000070209 0.000031348 0.026393434 0.000480256 -0.000232878 0.001451453 0.000448967 -0.000248312 0.007015374 0.002561050 -0.000205416 -0.000564080 0.015240487 0.003284239 -0.000577932 -0.001641313 0.006997097 0.001215639 -0.042722110 0.000415993 0.001334328 0.004141910 0.000370372 -0.000904018 0.000584868 -0.000027261 0.000356633 -0.004796622 -0.001982814 -0.000020047 0.000516410 -0.000876626 -0.002015289 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</module>
