<?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">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">2</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="1.24397468"
                              y3="0.47834709"
                              z3="1.30529015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.21787005"
                              y3="0.23902568"
                              z3="2.00913332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.74036993"
                              y3="-0.58410373"
                              z3="0.98866466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.624811"
                              y3="2.67325255"
                              z3="-0.04825832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84883288"
                              y3="0.62263091"
                              z3="-1.19390101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.92826326"
                              y3="3.39319401"
                              z3="-1.20631098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.40546358"
                              y3="3.22871349"
                              z3="0.87909491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1614852"
                              y3="1.28269863"
                              z3="-2.38627115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.82330496"
                              y3="-0.4802511"
                              z3="-1.18934829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19561476"
                              y3="2.67660019"
                              z3="-2.37433219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.58631125"
                              y3="1.30513229"
                              z3="-0.03644417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43658881"
                              y3="3.2135294"
                              z3="-3.28942041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.45858145"
                              y3="0.51801252"
                              z3="-3.65395738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29622438"
                              y3="-0.16488829"
                              z3="-3.50880731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59242654"
                              y3="-0.06803733"
                              z3="-3.96334108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71351431"
                              y3="1.20101348"
                              z3="-4.46477327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96523791"
                              y3="4.90219004"
                              z3="-1.20883025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72538168"
                              y3="5.26756896"
                              z3="-1.90069599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.0026903"
                              y3="5.31197866"
                              z3="-1.52233232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.19165791"
                              y3="5.28722891"
                              z3="-0.21595927">
                           <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:1.244,.4783,1.3053;2.2179,.239,2.0091;.7404,-.5841,.9887;1.6248,2.6733,-.0483;1.8488,.6226,-1.1939;1.9283,3.3932,-1.2063;1.4055,3.2287,.8791;2.1615,1.2827,-2.3863;1.8233,-.4803,-1.1893;2.1956,2.6766,-2.3743;1.5863,1.3051,-.0364;2.4366,3.2135,-3.2894;2.4586,.518,-3.654;3.2962,-.1649,-3.5088;1.5924,-.068,-3.9633;2.7135,1.201,-4.4648;1.9652,4.9022,-1.2088;2.7254,5.2676,-1.9007;1.0027,5.312,-1.5223;2.1917,5.2872,-.216;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.553604885825</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.756004638858</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">0.036938563220 0.010615774159 0.086272974026 0.018619371184</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">-0.009502109 -0.009127100 -0.004780155 0.001674791 0.003661093 0.004321314 0.006918755 0.007072211 0.017017074 0.022922997 0.023927405 0.028543052 0.035126349 0.035689825 0.039910993 0.056618394 0.058696397 0.065816065 0.074459350 0.075975362 0.081388094 0.092000475 0.094077945 0.098412327 0.101519397 0.103040227 0.113965465 0.130884684 0.148698151 0.168776852 0.184233879 0.231677175 0.242686747 0.248382463 0.254830630 0.310684514 0.340809908 0.402866838 0.515791989 0.540139222 0.554372565 0.587552441 0.656786692 0.701603183 0.756995965 0.953105894 1.004862426 1.006640362 1.016760469 1.020900564 1.084606263 1.092617057 1.234385089 1.351790619</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="1.27832582"
                              y3="0.46381217"
                              z3="1.23426144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.2149641"
                              y3="0.32529865"
                              z3="2.02456217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.71685776"
                              y3="-0.58530671"
                              z3="0.96437426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.63704555"
                              y3="2.65691101"
                              z3="-0.05011564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84291899"
                              y3="0.63402413"
                              z3="-1.19557878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.93525414"
                              y3="3.38771151"
                              z3="-1.19805693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.40897787"
                              y3="3.18082059"
                              z3="0.88389973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.15378286"
                              y3="1.28456168"
                              z3="-2.38806957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.81617054"
                              y3="-0.4592366"
                              z3="-1.15862609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19477345"
                              y3="2.67696121"
                              z3="-2.37209967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.59349765"
                              y3="1.29726051"
                              z3="-0.03960857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43726019"
                              y3="3.2179714"
                              z3="-3.2897926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.45364574"
                              y3="0.51616248"
                              z3="-3.64679267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29690098"
                              y3="-0.17232195"
                              z3="-3.50276586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58597673"
                              y3="-0.07749322"
                              z3="-3.96333181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71250909"
                              y3="1.20044504"
                              z3="-4.46455831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96592662"
                              y3="4.89318413"
                              z3="-1.19785514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72621166"
                              y3="5.26429552"
                              z3="-1.89822156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99818169"
                              y3="5.30551021"
                              z3="-1.51995709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.18942339"
                              y3="5.29326459"
                              z3="-0.20246766">
                           <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:1.2783,.4638,1.2343;2.215,.3253,2.0246;.7169,-.5853,.9644;1.637,2.6569,-.0501;1.8429,.634,-1.1956;1.9353,3.3877,-1.1981;1.409,3.1808,.8839;2.1538,1.2846,-2.3881;1.8162,-.4592,-1.1586;2.1948,2.677,-2.3721;1.5935,1.2973,-.0396;2.4373,3.218,-3.2898;2.4536,.5162,-3.6468;3.2969,-.1723,-3.5028;1.586,-.0775,-3.9633;2.7125,1.2004,-4.4646;1.9659,4.8932,-1.1979;2.7262,5.2643,-1.8982;.9982,5.3055,-1.52;2.1894,5.2933,-.2025;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.560606065204</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.761448064694</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">0.015700405788 0.005445569706 0.152334401393 0.026853526907</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">-0.009498361 -0.009118524 -0.004741711 0.001676402 0.003656118 0.004321778 0.006866317 0.007037674 0.016805371 0.022887116 0.023919598 0.029533912 0.035125195 0.035832777 0.039867477 0.056603785 0.058983581 0.064756556 0.068963737 0.076400813 0.077654079 0.091953629 0.094112611 0.098401521 0.100710151 0.102763726 0.113086005 0.131068535 0.148704780 0.168903332 0.186381020 0.231772480 0.242876176 0.247763191 0.253602615 0.310706851 0.340775145 0.397605922 0.513095242 0.538550347 0.557714392 0.587592187 0.656322702 0.701612553 0.747033234 0.972613119 1.004880970 1.006676248 1.016758060 1.023086776 1.084674831 1.092217806 1.234300403 1.353689610</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="1.30384933"
                              y3="0.44317705"
                              z3="1.16966344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.16744335"
                              y3="0.47763305"
                              z3="2.08333187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.74364822"
                              y3="-0.60519592"
                              z3="0.92853702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.65878241"
                              y3="2.64640869"
                              z3="-0.04541031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.82957531"
                              y3="0.63126876"
                              z3="-1.21782173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.94990642"
                              y3="3.3815463"
                              z3="-1.18758648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.42496389"
                              y3="3.13882145"
                              z3="0.90020805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13861843"
                              y3="1.28662569"
                              z3="-2.4007217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.80683098"
                              y3="-0.45624521"
                              z3="-1.15537811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19469833"
                              y3="2.68011554"
                              z3="-2.3743228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.59897131"
                              y3="1.28389392"
                              z3="-0.0479404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43792955"
                              y3="3.22766748"
                              z3="-3.28897995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.4446569"
                              y3="0.51143107"
                              z3="-3.6507684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.28958067"
                              y3="-0.17671582"
                              z3="-3.49346754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.57922512"
                              y3="-0.09026292"
                              z3="-3.96659547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.70952741"
                              y3="1.19169639"
                              z3="-4.47236387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96985182"
                              y3="4.88588864"
                              z3="-1.18182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72894237"
                              y3="5.26341678"
                              z3="-1.88374565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99756173"
                              y3="5.28933996"
                              z3="-1.51109384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.18404131"
                              y3="5.29332546"
                              z3="-0.1845245">
                           <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:1.3038,.4432,1.1697;2.1674,.4776,2.0833;.7436,-.6052,.9285;1.6588,2.6464,-.0454;1.8296,.6313,-1.2178;1.9499,3.3815,-1.1876;1.425,3.1388,.9002;2.1386,1.2866,-2.4007;1.8068,-.4562,-1.1554;2.1947,2.6801,-2.3743;1.599,1.2839,-.0479;2.4379,3.2277,-3.289;2.4447,.5114,-3.6508;3.2896,-.1767,-3.4935;1.5792,-.0903,-3.9666;2.7095,1.1917,-4.4724;1.9699,4.8859,-1.1818;2.7289,5.2634,-1.8837;.9976,5.2893,-1.5111;2.184,5.2933,-.1845;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.566457396534</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.777703245325</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">0.048284067013 0.009644776366 0.117494497930 0.031099446925</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">-0.017988025 -0.009490371 -0.009086667 0.000775696 0.001681936 0.003673306 0.004411569 0.006983658 0.008746116 0.018651186 0.023186749 0.024148627 0.032385676 0.035363871 0.036594403 0.046131197 0.056649692 0.059995311 0.066940098 0.076292648 0.076509546 0.092425155 0.095456032 0.098566378 0.102293457 0.110229125 0.125103330 0.131224058 0.148717998 0.177876924 0.189317576 0.231749909 0.243168727 0.249453719 0.267057912 0.310829924 0.341056756 0.390545962 0.526520618 0.539236499 0.584320725 0.653792451 0.701491804 0.740037227 0.841660010 1.004856855 1.006614870 1.013632470 1.017099420 1.084614530 1.090740735 1.173598661 1.239412662 1.559290385</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="1.42134383"
                              y3="0.39457889"
                              z3="1.07904721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.13823998"
                              y3="0.59462022"
                              z3="2.076834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.66283072"
                              y3="-0.56770393"
                              z3="0.91441201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.68969196"
                              y3="2.6418051"
                              z3="-0.0342652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.80968839"
                              y3="0.63076126"
                              z3="-1.24814576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.96146108"
                              y3="3.37515725"
                              z3="-1.17101534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.43169313"
                              y3="3.08044509"
                              z3="0.92189524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11936338"
                              y3="1.28780302"
                              z3="-2.40842164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.80387135"
                              y3="-0.44264048"
                              z3="-1.12210307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19410124"
                              y3="2.6872684"
                              z3="-2.37640763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.6104407"
                              y3="1.26754571"
                              z3="-0.04376099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44186195"
                              y3="3.23742487"
                              z3="-3.28985834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.44177128"
                              y3="0.50532508"
                              z3="-3.64406575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29353383"
                              y3="-0.18486533"
                              z3="-3.47997433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.57834829"
                              y3="-0.10654534"
                              z3="-3.96595338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71232165"
                              y3="1.18867746"
                              z3="-4.4671579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96452049"
                              y3="4.87694462"
                              z3="-1.1663892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72101308"
                              y3="5.25558461"
                              z3="-1.87978671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.98643175"
                              y3="5.27770024"
                              z3="-1.50584414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.17607677"
                              y3="5.30394961"
                              z3="-0.16983941">
                           <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:1.4213,.3946,1.079;2.1382,.5946,2.0768;.6628,-.5677,.9144;1.6897,2.6418,-.0343;1.8097,.6308,-1.2481;1.9615,3.3752,-1.171;1.4317,3.0804,.9219;2.1194,1.2878,-2.4084;1.8039,-.4426,-1.1221;2.1941,2.6873,-2.3764;1.6104,1.2675,-.0438;2.4419,3.2374,-3.2899;2.4418,.5053,-3.6441;3.2935,-.1849,-3.48;1.5783,-.1065,-3.966;2.7123,1.1887,-4.4672;1.9645,4.8769,-1.1664;2.721,5.2556,-1.8798;.9864,5.2777,-1.5058;2.1761,5.3039,-.1698;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.570873861916</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.787089208141</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">0.048388378683 0.011163730238 0.193442747166 0.044853531638</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">-0.009486595 -0.009081772 -0.000362194 0.001682496 0.003676923 0.004386188 0.007004257 0.008201950 0.017721364 0.023050389 0.024164741 0.032277807 0.035305728 0.036106191 0.041540777 0.056575281 0.059720286 0.066950290 0.068580378 0.076393065 0.078043579 0.092484087 0.095496623 0.098577319 0.102442941 0.110297898 0.125421133 0.131778850 0.148784487 0.182578059 0.191116036 0.231941611 0.243859276 0.250079172 0.272996928 0.311226117 0.341240160 0.431673454 0.531060266 0.539873084 0.595538315 0.656206360 0.701545514 0.763437251 0.863376493 1.004865941 1.006617056 1.014725206 1.017153735 1.084613317 1.095085461 1.225622385 1.253781586 2.044432431</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="1.36231809"
                              y3="0.41914811"
                              z3="1.05865485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.04357926"
                              y3="0.78806296"
                              z3="2.2085601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.79478493"
                              y3="-0.61533454"
                              z3="0.88836217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7263947"
                              y3="2.62480617"
                              z3="-0.02903063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.7820342"
                              y3="0.61554996"
                              z3="-1.27743084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98746119"
                              y3="3.36734944"
                              z3="-1.16231621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.50337012"
                              y3="3.05956919"
                              z3="0.94651808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10037463"
                              y3="1.2883599"
                              z3="-2.43539131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75800384"
                              y3="-0.46595006"
                              z3="-1.19518713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19646388"
                              y3="2.68811986"
                              z3="-2.38303028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.61461545"
                              y3="1.24957409"
                              z3="-0.07130399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44354008"
                              y3="3.25467857"
                              z3="-3.28636564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.42947374"
                              y3="0.49801354"
                              z3="-3.66876772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.2919794"
                              y3="-0.1646342"
                              z3="-3.47241491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58694403"
                              y3="-0.14504641"
                              z3="-3.97823575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.69416101"
                              y3="1.16552921"
                              z3="-4.50247512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.97269671"
                              y3="4.87138097"
                              z3="-1.14405807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.73140131"
                              y3="5.27108468"
                              z3="-1.83764164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99050255"
                              y3="5.23884498"
                              z3="-1.49780108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.14850571"
                              y3="5.29472992"
                              z3="-0.1414452">
                           <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:1.3623,.4191,1.0587;2.0436,.7881,2.2086;.7948,-.6153,.8884;1.7264,2.6248,-.029;1.782,.6155,-1.2774;1.9875,3.3673,-1.1623;1.5034,3.0596,.9465;2.1004,1.2884,-2.4354;1.758,-.466,-1.1952;2.1965,2.6881,-2.383;1.6146,1.2496,-.0713;2.4435,3.2547,-3.2864;2.4295,.498,-3.6688;3.292,-.1646,-3.4724;1.5869,-.145,-3.9782;2.6942,1.1655,-4.5025;1.9727,4.8714,-1.1441;2.7314,5.2711,-1.8376;.9905,5.2388,-1.4978;2.1485,5.2947,-.1414;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.569828009600</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.790890471184</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">0.131886636210 0.022552188115 0.041357196236 0.007656133607</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">-0.010084844 -0.009068858 0.001664237 0.003621457 0.004301443 0.006990200 0.007235435 0.016381133 0.022406334 0.024079605 0.027633020 0.035005653 0.035316066 0.039211237 0.040793355 0.043885742 0.056616247 0.061137538 0.067196990 0.076296052 0.081315220 0.092382246 0.095576990 0.098548538 0.102824593 0.110067246 0.129037438 0.130053715 0.148530694 0.167354567 0.200485877 0.232803378 0.237279728 0.247102610 0.262071464 0.308750457 0.332301933 0.345160344 0.532621189 0.557184263 0.581004540 0.654936710 0.701539874 0.714059780 0.893151855 1.004842634 1.006611780 1.014743476 1.017272035 1.084347789 1.085034667 1.230202672 1.265182005 2.078853733</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="1.36152556"
                              y3="0.42687359"
                              z3="1.10001204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.0389469"
                              y3="0.77297807"
                              z3="2.17834557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.79291367"
                              y3="-0.60429226"
                              z3="0.89523089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72837398"
                              y3="2.62515543"
                              z3="-0.02932291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.78069938"
                              y3="0.61520796"
                              z3="-1.27994844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98588246"
                              y3="3.36889849"
                              z3="-1.16185584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.50706639"
                              y3="3.0575508"
                              z3="0.94938515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10340704"
                              y3="1.28684155"
                              z3="-2.43751692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75595041"
                              y3="-0.4696154"
                              z3="-1.20024811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1969352"
                              y3="2.68902693"
                              z3="-2.38354038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.61900363"
                              y3="1.25511457"
                              z3="-0.08484598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44402479"
                              y3="3.25608108"
                              z3="-3.28557262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.43133857"
                              y3="0.49605104"
                              z3="-3.67162325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29167754"
                              y3="-0.16427987"
                              z3="-3.4715265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58991025"
                              y3="-0.14535899"
                              z3="-3.97857317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.69596029"
                              y3="1.16306349"
                              z3="-4.50275921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.9707167"
                              y3="4.87313214"
                              z3="-1.14315884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72846954"
                              y3="5.27072865"
                              z3="-1.83531815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.98981379"
                              y3="5.236622"
                              z3="-1.49624023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.14598873"
                              y3="5.2940571"
                              z3="-0.14172346">
                           <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:1.3615,.4269,1.1;2.0389,.773,2.1783;.7929,-.6043,.8952;1.7284,2.6252,-.0293;1.7807,.6152,-1.2799;1.9859,3.3689,-1.1619;1.5071,3.0576,.9494;2.1034,1.2868,-2.4375;1.756,-.4696,-1.2002;2.1969,2.689,-2.3835;1.619,1.2551,-.0848;2.444,3.2561,-3.2856;2.4313,.4961,-3.6716;3.2917,-.1643,-3.4715;1.5899,-.1454,-3.9786;2.696,1.1631,-4.5028;1.9707,4.8731,-1.1432;2.7285,5.2707,-1.8353;.9898,5.2366,-1.4962;2.146,5.2941,-.1417;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.574666025851</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.789179870249</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">0.106682478959 0.018377781610 0.038281191590 0.007052371292</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">-0.009881015 -0.009067622 0.001664044 0.003650271 0.004337552 0.006990641 0.007485427 0.016990980 0.022879467 0.024101331 0.028516240 0.035008602 0.035309234 0.039593597 0.042312573 0.056603385 0.060384124 0.064175998 0.067724268 0.076292111 0.080160063 0.092455293 0.095602739 0.098551949 0.102657295 0.111160687 0.129985839 0.139371218 0.149207074 0.184386066 0.204051777 0.230655775 0.243180961 0.248795622 0.308359666 0.327434657 0.341509511 0.416954432 0.520061525 0.539857906 0.562531582 0.654848682 0.692198590 0.701584310 0.913322573 1.004818393 1.006654219 1.015989129 1.016697784 1.082409230 1.084602049 1.232871706 1.281846387 1.820804662</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="1.37735687"
                              y3="0.44556903"
                              z3="1.11394692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="2.02594392"
                              y3="0.76277672"
                              z3="2.14006438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.78595185"
                              y3="-0.59396928"
                              z3="0.90461697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73050637"
                              y3="2.6224647"
                              z3="-0.02943189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.78091673"
                              y3="0.61538482"
                              z3="-1.2805471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98494158"
                              y3="3.3678753"
                              z3="-1.16114375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.51196619"
                              y3="3.05132782"
                              z3="0.94872532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1047215"
                              y3="1.28623106"
                              z3="-2.43645703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75183581"
                              y3="-0.46870427"
                              z3="-1.20014162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19705995"
                              y3="2.68881716"
                              z3="-2.3825794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62313929"
                              y3="1.25362945"
                              z3="-0.07943658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44379829"
                              y3="3.25619663"
                              z3="-3.28467499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.43266892"
                              y3="0.4953406"
                              z3="-3.67098986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29342109"
                              y3="-0.16420692"
                              z3="-3.47206522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59213986"
                              y3="-0.1465939"
                              z3="-3.97817061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.69632045"
                              y3="1.16177165"
                              z3="-4.50324116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96851525"
                              y3="4.87156143"
                              z3="-1.14130583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72645464"
                              y3="5.27084881"
                              z3="-1.83265226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.98824197"
                              y3="5.23486235"
                              z3="-1.49535313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.14270432"
                              y3="5.29265319"
                              z3="-0.13996349">
                           <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:1.3774,.4456,1.1139;2.0259,.7628,2.1401;.786,-.594,.9046;1.7305,2.6225,-.0294;1.7809,.6154,-1.2805;1.9849,3.3679,-1.1611;1.512,3.0513,.9487;2.1047,1.2862,-2.4365;1.7518,-.4687,-1.2001;2.1971,2.6888,-2.3826;1.6231,1.2536,-.0794;2.4438,3.2562,-3.2847;2.4327,.4953,-3.671;3.2934,-.1642,-3.4721;1.5921,-.1466,-3.9782;2.6963,1.1618,-4.5032;1.9685,4.8716,-1.1413;2.7265,5.2708,-1.8327;.9882,5.2349,-1.4954;2.1427,5.2927,-.14;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.578428500755</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.788975995467</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">0.036417032048 0.011628567121 0.053139601630 0.010171295031</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">-0.010093310 -0.009068011 0.001663907 0.003646244 0.004309669 0.006900596 0.007174142 0.016336325 0.022626102 0.023336279 0.027992873 0.033874912 0.035092522 0.036657557 0.041160518 0.056602347 0.060036591 0.061734413 0.067632457 0.076242520 0.081232855 0.092420623 0.095895801 0.098540403 0.103113027 0.111018933 0.128559108 0.136354182 0.148644945 0.182727983 0.196844966 0.228179956 0.243458937 0.244694290 0.250951521 0.310245493 0.343104794 0.408693266 0.528565412 0.557448680 0.560353987 0.656467115 0.677889580 0.701666287 0.841345361 0.991644169 1.004995976 1.006706773 1.016780913 1.027174679 1.085373649 1.092630971 1.233755592 1.371440526</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="1.40889177"
                              y3="0.43774522"
                              z3="1.11866252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.97280432"
                              y3="0.77954189"
                              z3="2.13258979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.79871724"
                              y3="-0.598882"
                              z3="0.92475912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73842606"
                              y3="2.62851785"
                              z3="-0.02924865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.77570761"
                              y3="0.61172374"
                              z3="-1.28567061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98352351"
                              y3="3.36723891"
                              z3="-1.16028914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.52878947"
                              y3="3.05919609"
                              z3="0.94724855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1061127"
                              y3="1.28610409"
                              z3="-2.43583496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.74198521"
                              y3="-0.47321141"
                              z3="-1.21650832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19812245"
                              y3="2.68924369"
                              z3="-2.38549248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62578291"
                              y3="1.24465708"
                              z3="-0.06489394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44394268"
                              y3="3.25761385"
                              z3="-3.28650877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.43397882"
                              y3="0.49607182"
                              z3="-3.67228681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29307554"
                              y3="-0.16643325"
                              z3="-3.47831163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59299582"
                              y3="-0.14356717"
                              z3="-3.98104339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.69772927"
                              y3="1.15962262"
                              z3="-4.50744377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96567755"
                              y3="4.87017409"
                              z3="-1.14009633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72371892"
                              y3="5.27251879"
                              z3="-1.82981401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.98660971"
                              y3="5.23718084"
                              z3="-1.49179461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.1420133"
                              y3="5.28877961"
                              z3="-0.13882287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a11" order="S"/>
                        <bond atomRefs2="a1 a3" 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 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 a20" 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:1.4089,.4377,1.1187;1.9728,.7795,2.1326;.7987,-.5989,.9248;1.7384,2.6285,-.0292;1.7757,.6117,-1.2857;1.9835,3.3672,-1.1603;1.5288,3.0592,.9472;2.1061,1.2861,-2.4358;1.742,-.4732,-1.2165;2.1981,2.6892,-2.3855;1.6258,1.2447,-.0649;2.4439,3.2576,-3.2865;2.434,.4961,-3.6723;3.2931,-.1664,-3.4783;1.593,-.1436,-3.981;2.6977,1.1596,-4.5074;1.9657,4.8702,-1.1401;2.7237,5.2725,-1.8298;.9866,5.2372,-1.4918;2.142,5.2888,-.1388;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.582148791108</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.789696643734</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">0.021802411364 0.005974377710 0.070707570130 0.014669554524</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">-0.010296502 -0.009073085 0.001663872 0.003584916 0.004289544 0.006080356 0.007152249 0.013639182 0.017116525 0.022685886 0.024479354 0.031610814 0.035073968 0.035605705 0.041229356 0.056600899 0.058537682 0.061790570 0.067711198 0.076150494 0.080869685 0.092435329 0.095831234 0.098525837 0.102881848 0.108633846 0.115299922 0.130939802 0.148663642 0.174241371 0.188212000 0.233432982 0.239947882 0.243602450 0.250846968 0.311022573 0.340691839 0.416680661 0.531830232 0.551812387 0.597111056 0.639369299 0.656708575 0.701607537 0.806557711 0.978568960 1.004853653 1.006654236 1.016794816 1.026271645 1.085116377 1.095483410 1.233724624 1.360658444</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="1.41867281"
                              y3="0.44797518"
                              z3="1.1060917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.90209675"
                              y3="0.8082653"
                              z3="2.1573904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.85109331"
                              y3="-0.61289771"
                              z3="0.94714773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74167615"
                              y3="2.62771629"
                              z3="-0.02687282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.775532"
                              y3="0.60113466"
                              z3="-1.2885058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98236129"
                              y3="3.36407333"
                              z3="-1.16143001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.54647916"
                              y3="3.07805533"
                              z3="0.94714973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10880943"
                              y3="1.28218396"
                              z3="-2.43423684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.7316305"
                              y3="-0.48765103"
                              z3="-1.24495386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20007354"
                              y3="2.68798124"
                              z3="-2.38875628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62681946"
                              y3="1.23462986"
                              z3="-0.05582641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44310549"
                              y3="3.25678571"
                              z3="-3.28800634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.43222376"
                              y3="0.49668789"
                              z3="-3.67950909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29104226"
                              y3="-0.16364478"
                              z3="-3.48921511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59103909"
                              y3="-0.14055701"
                              z3="-3.98514558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.69180524"
                              y3="1.15996888"
                              z3="-4.51334836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96671231"
                              y3="4.87062014"
                              z3="-1.13816075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.72700404"
                              y3="5.2749229"
                              z3="-1.82073235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.98971559"
                              y3="5.23751833"
                              z3="-1.48895694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.14071268"
                              y3="5.2800679"
                              z3="-0.13492336">
                           <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:1.4187,.448,1.1061;1.9021,.8083,2.1574;.8511,-.6129,.9471;1.7417,2.6277,-.0269;1.7755,.6011,-1.2885;1.9824,3.3641,-1.1614;1.5465,3.0781,.9471;2.1088,1.2822,-2.4342;1.7316,-.4877,-1.245;2.2001,2.688,-2.3888;1.6268,1.2346,-.0558;2.4431,3.2568,-3.288;2.4322,.4967,-3.6795;3.291,-.1636,-3.4892;1.591,-.1406,-3.9851;2.6918,1.16,-4.5133;1.9667,4.8706,-1.1382;2.727,5.2749,-1.8207;.9897,5.2375,-1.489;2.1407,5.2801,-.1349;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.585237680985</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791176237131</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">0.019369802827 0.005116262621 0.101880848252 0.021157307437</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">-0.010302300 -0.009074565 0.001667979 0.003625329 0.004286548 0.006705073 0.007126260 0.013427923 0.017031786 0.022608008 0.024446539 0.030834107 0.035119944 0.035679932 0.041358626 0.056603007 0.059509588 0.067497677 0.068943337 0.076556020 0.079626085 0.092428862 0.096151500 0.098573709 0.102596228 0.109603318 0.114037340 0.130712982 0.148613137 0.173626944 0.190051639 0.231775310 0.237823897 0.243669823 0.250430709 0.311073228 0.340650204 0.450552081 0.533216769 0.562707522 0.603169929 0.656410143 0.701384545 0.730429442 0.937300294 0.991614135 1.004889349 1.006742847 1.016984458 1.030241430 1.085219164 1.112408000 1.233740296 1.362302500</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="1.4294416"
                              y3="0.44154594"
                              z3="1.11695303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.8002159"
                              y3="0.86955926"
                              z3="2.19956566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="0.9201433"
                              y3="-0.65224729"
                              z3="0.97317658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7525523"
                              y3="2.6264078"
                              z3="-0.02980077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.77211791"
                              y3="0.5961079"
                              z3="-1.29723073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98426566"
                              y3="3.36102386"
                              z3="-1.16467718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5774292"
                              y3="3.08816707"
                              z3="0.94321361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11029116"
                              y3="1.27937371"
                              z3="-2.43852272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.71188752"
                              y3="-0.49349923"
                              z3="-1.26939716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20219676"
                              y3="2.68650445"
                              z3="-2.39447422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63179801"
                              y3="1.22821382"
                              z3="-0.05434084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44388284"
                              y3="3.25568889"
                              z3="-3.29378644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.42990863"
                              y3="0.49906089"
                              z3="-3.68783678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29091729"
                              y3="-0.16175847"
                              z3="-3.50909488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.58862038"
                              y3="-0.13777127"
                              z3="-3.9943866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.68431834"
                              y3="1.16395562"
                              z3="-4.52234813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.96767712"
                              y3="4.86653216"
                              z3="-1.13469098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.73132509"
                              y3="5.2789676"
                              z3="-1.80929476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="0.99289345"
                              y3="5.2389967"
                              z3="-1.48641196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.13672238"
                              y3="5.26900696"
                              z3="-0.12741506">
                           <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:1.4294,.4415,1.117;1.8002,.8696,2.1996;.9201,-.6522,.9732;1.7526,2.6264,-.0298;1.7721,.5961,-1.2972;1.9843,3.361,-1.1647;1.5774,3.0882,.9432;2.1103,1.2794,-2.4385;1.7119,-.4935,-1.2694;2.2022,2.6865,-2.3945;1.6318,1.2282,-.0543;2.4439,3.2557,-3.2938;2.4299,.4991,-3.6878;3.2909,-.1618,-3.5091;1.5886,-.1378,-3.9944;2.6843,1.164,-4.5223;1.9677,4.8665,-1.1347;2.7313,5.279,-1.8093;.9929,5.239,-1.4864;2.1367,5.269,-.1274;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.588580818137</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791907874298</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">0.014696759422 0.004226574815 0.144031762950 0.030513660959</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">-0.010284107 -0.009075981 0.001670702 0.003600806 0.004297610 0.005695743 0.007059569 0.008379185 0.017295359 0.023577640 0.024370501 0.033997887 0.035317859 0.036581583 0.042081302 0.056606871 0.060166627 0.067763372 0.073292905 0.076776823 0.086744925 0.092429247 0.097947475 0.098716187 0.102726110 0.109000057 0.114611999 0.130611671 0.148734391 0.172969169 0.190447035 0.230358444 0.238953905 0.245747733 0.252759997 0.311133857 0.341048677 0.441824776 0.533820764 0.561797731 0.608845862 0.656715922 0.701438488 0.714913321 0.868372343 0.980568826 1.004806174 1.006626154 1.016720159 1.026814581 1.084827225 1.095747333 1.234555894 1.366432800</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="1.414515"
                              y3="0.45724697"
                              z3="1.12766158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.65832007"
                              y3="0.94495757"
                              z3="2.20306955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.06417507"
                              y3="-0.6981087"
                              z3="0.97735471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.75508236"
                              y3="2.62378867"
                              z3="-0.03146246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.77863539"
                              y3="0.58877249"
                              z3="-1.29135924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9892884"
                              y3="3.35593266"
                              z3="-1.1661985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.60019031"
                              y3="3.10076702"
                              z3="0.94077163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11413986"
                              y3="1.27282265"
                              z3="-2.43737652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.69496478"
                              y3="-0.50167143"
                              z3="-1.28224115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20519244"
                              y3="2.67969536"
                              z3="-2.39504007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63438057"
                              y3="1.22474427"
                              z3="-0.05429914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44155356"
                              y3="3.24734304"
                              z3="-3.29685671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.41938972"
                              y3="0.50019997"
                              z3="-3.69645679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.29137773"
                              y3="-0.15117101"
                              z3="-3.53712517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.57968468"
                              y3="-0.14377727"
                              z3="-3.99281519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.65158742"
                              y3="1.17184289"
                              z3="-4.53210987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.97691923"
                              y3="4.86145951"
                              z3="-1.12793598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.75539406"
                              y3="5.2793572"
                              z3="-1.78114268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.00894589"
                              y3="5.23741552"
                              z3="-1.49536441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.12486829"
                              y3="5.25221901"
                              z3="-0.11187394">
                           <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:1.4145,.4572,1.1277;1.6583,.945,2.2031;1.0642,-.6981,.9774;1.7551,2.6238,-.0315;1.7786,.5888,-1.2914;1.9893,3.3559,-1.1662;1.6002,3.1008,.9408;2.1141,1.2728,-2.4374;1.695,-.5017,-1.2822;2.2052,2.6797,-2.395;1.6344,1.2247,-.0543;2.4416,3.2473,-3.2969;2.4194,.5002,-3.6965;3.2914,-.1512,-3.5371;1.5797,-.1438,-3.9928;2.6516,1.1718,-4.5321;1.9769,4.8615,-1.1279;2.7554,5.2794,-1.7811;1.0089,5.2374,-1.4954;2.1249,5.2522,-.1119;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.592192110735</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792531784587</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">0.009258820506 0.003100926226 0.143474575840 0.044049604146</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">-0.010852425 -0.009081588 0.001683716 0.003696507 0.004294450 0.005765547 0.007604375 0.008745940 0.017402301 0.023740726 0.024531143 0.034403984 0.035309382 0.036577833 0.042440315 0.056636299 0.060674622 0.067662808 0.076302206 0.082796079 0.091869362 0.092849382 0.098509928 0.101179206 0.103966161 0.106595074 0.118400284 0.131182040 0.148707026 0.170440769 0.192351574 0.226245076 0.236025613 0.244438751 0.248714720 0.311151542 0.341547503 0.439150626 0.534501113 0.561405472 0.633718383 0.668327038 0.701493219 0.712219998 0.863833254 0.983647162 1.004800593 1.006569061 1.016712450 1.029613745 1.085773188 1.096149999 1.235091814 1.360124017</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="1.4312946"
                              y3="0.45269357"
                              z3="1.12314412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.53210505"
                              y3="1.00358324"
                              z3="2.22349295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.15167443"
                              y3="-0.71918648"
                              z3="0.98799632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.75650718"
                              y3="2.61966626"
                              z3="-0.03427098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.78822376"
                              y3="0.58654222"
                              z3="-1.29571531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99446755"
                              y3="3.35174433"
                              z3="-1.16630003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.60414766"
                              y3="3.08846202"
                              z3="0.93913611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10917622"
                              y3="1.26994767"
                              z3="-2.44109042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.69461812"
                              y3="-0.49882265"
                              z3="-1.27308824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20507426"
                              y3="2.67794887"
                              z3="-2.39835226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64136737"
                              y3="1.22021493"
                              z3="-0.05254849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43813903"
                              y3="3.24383249"
                              z3="-3.30253861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.39914217"
                              y3="0.50308254"
                              z3="-3.70632847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.35075915"
                              y3="-0.06478432"
                              z3="-3.59726664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.59504833"
                              y3="-0.2310565"
                              z3="-3.93408388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.50811284"
                              y3="1.18899232"
                              z3="-4.57027083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="1.99591245"
                              y3="4.85597521"
                              z3="-1.12034245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.85289004"
                              y3="5.26760972"
                              z3="-1.69115441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.06623674"
                              y3="5.24657458"
                              z3="-1.59209794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.04370788"
                              y3="5.24081634"
                              z3="-0.07912087">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.4313,.4527,1.1231;1.5321,1.0036,2.2235;1.1517,-.7192,.988;1.7565,2.6197,-.0343;1.7882,.5865,-1.2957;1.9945,3.3517,-1.1663;1.6041,3.0885,.9391;2.1092,1.2699,-2.4411;1.6946,-.4988,-1.2731;2.2051,2.6779,-2.3984;1.6414,1.2202,-.0525;2.4381,3.2438,-3.3025;2.3991,.5031,-3.7063;3.3508,-.0648,-3.5973;1.595,-.2311,-3.9341;2.5081,1.189,-4.5703;1.9959,4.856,-1.1203;2.8529,5.2676,-1.6912;1.0662,5.2466,-1.5921;2.0437,5.2408,-.0791;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.593696527072</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792482799543</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">0.033664549554 0.007271134083 0.229489909849 0.063557757380</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">-0.009079028 0.001677093 0.003680243 0.004264679 0.004492285 0.007043470 0.007785318 0.014307952 0.017405237 0.023762288 0.024602955 0.034524532 0.035359412 0.036623143 0.042558238 0.056630969 0.060748312 0.067693596 0.076360645 0.083915275 0.092361781 0.094774818 0.098570746 0.102276193 0.108070494 0.110084163 0.127533679 0.138698246 0.148607459 0.183523419 0.198247162 0.230359698 0.238980535 0.244973568 0.250686647 0.311066098 0.343204104 0.461634416 0.535158633 0.585133105 0.652922574 0.690931390 0.701469243 0.777462500 0.918335562 0.987388386 1.005160174 1.006674991 1.016803976 1.030890207 1.086386130 1.097212518 1.235935885 1.363868116</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="1.37736354"
                              y3="0.46667879"
                              z3="1.12498835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.41822091"
                              y3="1.02260638"
                              z3="2.21122605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.17266391"
                              y3="-0.72560093"
                              z3="0.98853423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73370322"
                              y3="2.6177928"
                              z3="-0.04299276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.78449076"
                              y3="0.58346684"
                              z3="-1.29614039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99521941"
                              y3="3.34992682"
                              z3="-1.17133689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57507978"
                              y3="3.08833249"
                              z3="0.92823703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11552579"
                              y3="1.26623277"
                              z3="-2.44168075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.680708"
                              y3="-0.50192819"
                              z3="-1.27753476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21696909"
                              y3="2.67412819"
                              z3="-2.39759358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62084068"
                              y3="1.22123224"
                              z3="-0.06056788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.46599068"
                              y3="3.23895161"
                              z3="-3.2982816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.41475307"
                              y3="0.50264058"
                              z3="-3.70720226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.47215307"
                              y3="0.06537491"
                              z3="-3.64327679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.6800879"
                              y3="-0.36354037"
                              z3="-3.85202097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.3649588"
                              y3="1.19492445"
                              z3="-4.60761153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.01757905"
                              y3="4.85424107"
                              z3="-1.11527159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.74009517"
                              y3="5.26331798"
                              z3="-1.82621636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.03900421"
                              y3="5.27252577"
                              z3="-1.37651984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.27319779"
                              y3="5.21253217"
                              z3="-0.11953804">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3774,.4667,1.125;1.4182,1.0226,2.2112;1.1727,-.7256,.9885;1.7337,2.6178,-.043;1.7845,.5835,-1.2961;1.9952,3.3499,-1.1713;1.5751,3.0883,.9282;2.1155,1.2662,-2.4417;1.6807,-.5019,-1.2775;2.217,2.6741,-2.3976;1.6208,1.2212,-.0606;2.466,3.239,-3.2983;2.4148,.5026,-3.7072;3.4722,.0654,-3.6433;1.6801,-.3635,-3.852;2.365,1.1949,-4.6076;2.0176,4.8542,-1.1153;2.7401,5.2633,-1.8262;1.039,5.2725,-1.3765;2.2732,5.2125,-.1195;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.591709036475</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792822368593</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">0.071449883284 0.012864557242 0.083405280844 0.021185540770</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">0.001574104 0.002094855 0.003729600 0.004303243 0.006643134 0.007588310 0.011405185 0.016574106 0.017402943 0.023905570 0.024583229 0.034483528 0.035383612 0.036711881 0.042560580 0.056670968 0.060779016 0.067683797 0.076380972 0.084139564 0.092368772 0.094804446 0.098587911 0.102359607 0.108836744 0.110852030 0.128082006 0.140200576 0.153388584 0.187565422 0.201391928 0.230523373 0.240276104 0.245697850 0.251600615 0.334167948 0.344597101 0.470011026 0.548102875 0.603185978 0.662423988 0.692096672 0.787254093 0.830975372 0.965997724 0.994681647 1.005984839 1.007431395 1.024015256 1.031715056 1.087185656 1.101081183 1.236371918 1.368690360</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="1.38066891"
                              y3="0.46918774"
                              z3="1.12805213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.40675829"
                              y3="1.03615843"
                              z3="2.21100294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.20063027"
                              y3="-0.73215517"
                              z3="0.99300085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73299548"
                              y3="2.61803494"
                              z3="-0.04235429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.79488067"
                              y3="0.58005239"
                              z3="-1.29221995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99214406"
                              y3="3.34891746"
                              z3="-1.17231144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57200718"
                              y3="3.09293688"
                              z3="0.92802428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12345782"
                              y3="1.26333495"
                              z3="-2.43900859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.69897731"
                              y3="-0.50732869"
                              z3="-1.27730157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21534456"
                              y3="2.67221113"
                              z3="-2.39792277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62521574"
                              y3="1.21971136"
                              z3="-0.05852466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.45735848"
                              y3="3.23674828"
                              z3="-3.30035794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.4160717"
                              y3="0.5025856"
                              z3="-3.70830346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.40405017"
                              y3="0.00201238"
                              z3="-3.63807329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.65586722"
                              y3="-0.28013509"
                              z3="-3.89481736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.44021049"
                              y3="1.18118545"
                              z3="-4.58161181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.01188993"
                              y3="4.85393916"
                              z3="-1.1158998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.73130243"
                              y3="5.26533313"
                              z3="-1.83370761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.02552751"
                              y3="5.26647203"
                              z3="-1.37209652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.27324662"
                              y3="5.21463398"
                              z3="-0.11636947">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3807,.4692,1.1281;1.4068,1.0362,2.211;1.2006,-.7322,.993;1.733,2.618,-.0424;1.7949,.5801,-1.2922;1.9921,3.3489,-1.1723;1.572,3.0929,.928;2.1235,1.2633,-2.439;1.699,-.5073,-1.2773;2.2153,2.6722,-2.3979;1.6252,1.2197,-.0585;2.4574,3.2367,-3.3004;2.4161,.5026,-3.7083;3.4041,.002,-3.6381;1.6559,-.2801,-3.8948;2.4402,1.1812,-4.5816;2.0119,4.8539,-1.1159;2.7313,5.2653,-1.8337;1.0255,5.2665,-1.3721;2.2732,5.2146,-.1164;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.594927481628</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792998913544</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">0.014179881141 0.004327198762 0.068663056700 0.020284151799</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">0.001556803 0.001998517 0.003729488 0.004295549 0.006641726 0.007586816 0.011872269 0.017390913 0.020918958 0.023869883 0.024662185 0.034474681 0.035328939 0.036609860 0.042551716 0.056607893 0.060768040 0.067678862 0.076258890 0.083355416 0.088857845 0.092429075 0.097147645 0.098636781 0.102693587 0.110120933 0.128100884 0.136774033 0.147996615 0.173362352 0.194528943 0.227713233 0.238931705 0.244575956 0.248913926 0.324485466 0.344162286 0.443337638 0.531717570 0.590585796 0.662546804 0.687374064 0.739827368 0.792382364 0.951818747 0.996048625 1.006010289 1.006702748 1.020829751 1.031012275 1.086086327 1.098442684 1.236427585 1.367936834</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="1.39925921"
                              y3="0.45802947"
                              z3="1.12082514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.37344378"
                              y3="1.026971"
                              z3="2.17187646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.21713173"
                              y3="-0.70025221"
                              z3="1.0175109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7426288"
                              y3="2.61700241"
                              z3="-0.04034409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.80491827"
                              y3="0.58180517"
                              z3="-1.29400461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00684938"
                              y3="3.34889078"
                              z3="-1.17046524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58302323"
                              y3="3.08332331"
                              z3="0.93277434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11892006"
                              y3="1.26393565"
                              z3="-2.44245812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.70624134"
                              y3="-0.5020784"
                              z3="-1.26743374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21840825"
                              y3="2.6741749"
                              z3="-2.39943251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63390735"
                              y3="1.2208958"
                              z3="-0.05880204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.45272439"
                              y3="3.2371418"
                              z3="-3.30569975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.40108396"
                              y3="0.50075253"
                              z3="-3.71078281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.3846296"
                              y3="0.01643863"
                              z3="-3.65230078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.66009376"
                              y3="-0.28915059"
                              z3="-3.88607599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.41108166"
                              y3="1.16374274"
                              z3="-4.58199137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.01862353"
                              y3="4.85356097"
                              z3="-1.10937966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.78200424"
                              y3="5.27818554"
                              z3="-1.78073736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.03904873"
                              y3="5.24279024"
                              z3="-1.43616532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.20458357"
                              y3="5.2276766"
                              z3="-0.08771379">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3993,.458,1.1208;1.3734,1.027,2.1719;1.2171,-.7003,1.0175;1.7426,2.617,-.0403;1.8049,.5818,-1.294;2.0068,3.3489,-1.1705;1.583,3.0833,.9328;2.1189,1.2639,-2.4425;1.7062,-.5021,-1.2674;2.2184,2.6742,-2.3994;1.6339,1.2209,-.0588;2.4527,3.2371,-3.3057;2.4011,.5008,-3.7108;3.3846,.0164,-3.6523;1.6601,-.2892,-3.8861;2.4111,1.1637,-4.582;2.0186,4.8536,-1.1094;2.782,5.2782,-1.7807;1.039,5.2428,-1.4362;2.2046,5.2277,-.0877;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.595217050830</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792467086773</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">0.026138609682 0.005653139914 0.068626524871 0.019411829060</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">0.001535330 0.002022844 0.003749212 0.004375539 0.007089336 0.007990077 0.011356321 0.017343678 0.022978472 0.024132865 0.025492780 0.034466794 0.035182938 0.036967409 0.042565917 0.056729558 0.061052517 0.067564386 0.076244615 0.081992377 0.092427490 0.094225548 0.098597326 0.102611750 0.109137455 0.113988403 0.128205608 0.145242563 0.153244426 0.191418229 0.193926338 0.238573602 0.243318941 0.248578116 0.280554373 0.323925278 0.344746226 0.486498416 0.529740791 0.596294642 0.661976390 0.686126063 0.740013151 0.849147083 0.951995715 0.997566774 1.006388692 1.007062141 1.020947002 1.031269279 1.085979267 1.098955205 1.237402138 1.367773560</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="1.39756415"
                              y3="0.46898831"
                              z3="1.12683169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.32248655"
                              y3="1.07594765"
                              z3="2.17501036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.28575826"
                              y3="-0.73635821"
                              z3="1.05065423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72756221"
                              y3="2.61181864"
                              z3="-0.04509314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.81539639"
                              y3="0.57719528"
                              z3="-1.2956165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99740744"
                              y3="3.34577426"
                              z3="-1.17113271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56359847"
                              y3="3.07375122"
                              z3="0.92874746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12017938"
                              y3="1.26334148"
                              z3="-2.44488471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.72458638"
                              y3="-0.50723099"
                              z3="-1.26786616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21300939"
                              y3="2.6724732"
                              z3="-2.39977123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63096601"
                              y3="1.21382648"
                              z3="-0.06047229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44695709"
                              y3="3.23824682"
                              z3="-3.30445854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.39327203"
                              y3="0.50573121"
                              z3="-3.71848574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38036667"
                              y3="0.02653666"
                              z3="-3.67770071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.65382587"
                              y3="-0.28498497"
                              z3="-3.8847325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.38652183"
                              y3="1.17186266"
                              z3="-4.58868049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.02560413"
                              y3="4.84982857"
                              z3="-1.10675672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.82559541"
                              y3="5.25902836"
                              z3="-1.74454535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.06848424"
                              y3="5.25984344"
                              z3="-1.47504626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.17946294"
                              y3="5.21821632"
                              z3="-0.07680102">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3976,.469,1.1268;1.3225,1.0759,2.175;1.2858,-.7364,1.0507;1.7276,2.6118,-.0451;1.8154,.5772,-1.2956;1.9974,3.3458,-1.1711;1.5636,3.0738,.9287;2.1202,1.2633,-2.4449;1.7246,-.5072,-1.2679;2.213,2.6725,-2.3998;1.631,1.2138,-.0605;2.447,3.2382,-3.3045;2.3933,.5057,-3.7185;3.3804,.0265,-3.6777;1.6538,-.285,-3.8847;2.3865,1.1719,-4.5887;2.0256,4.8498,-1.1068;2.8256,5.259,-1.7445;1.0685,5.2598,-1.475;2.1795,5.2182,-.0768;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596145999642</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792645371493</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">0.010057125619 0.002651351873 0.069805974725 0.017864835342</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">0.001678976 0.001991125 0.003966168 0.004402381 0.006796613 0.008000223 0.011060550 0.017353276 0.023406356 0.024197950 0.025892810 0.034524625 0.035799062 0.036802093 0.043529910 0.056680305 0.061150051 0.067529656 0.076260503 0.082063649 0.092434726 0.094001872 0.098596481 0.102678917 0.108746985 0.115954188 0.128136738 0.143649722 0.150529046 0.190431942 0.196480503 0.238441036 0.242243714 0.248619823 0.283751760 0.334081072 0.346534121 0.490621849 0.552846555 0.593139338 0.665252108 0.687000218 0.751859185 0.843314207 0.966682383 1.000666229 1.006215983 1.006947527 1.030807085 1.041979487 1.085974897 1.108469647 1.236700750 1.367098157</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="1.3798774"
                              y3="0.47480147"
                              z3="1.13378982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.25268058"
                              y3="1.05839272"
                              z3="2.20111487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.28676512"
                              y3="-0.72347321"
                              z3="1.03127058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74362206"
                              y3="2.61105332"
                              z3="-0.04150471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.85198705"
                              y3="0.57461746"
                              z3="-1.2845562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00344245"
                              y3="3.34479013"
                              z3="-1.16873847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57682191"
                              y3="3.07383888"
                              z3="0.93108939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.14154394"
                              y3="1.26252132"
                              z3="-2.43922673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.76751683"
                              y3="-0.51157213"
                              z3="-1.25946413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21876386"
                              y3="2.67061646"
                              z3="-2.39717631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65971715"
                              y3="1.21201497"
                              z3="-0.05334126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43300072"
                              y3="3.23806911"
                              z3="-3.30589573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.38582764"
                              y3="0.50860333"
                              z3="-3.72223767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.37684967"
                              y3="0.02692159"
                              z3="-3.71720864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.63518368"
                              y3="-0.27785432"
                              z3="-3.8626025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.34751964"
                              y3="1.17976759"
                              z3="-4.59673961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.02477623"
                              y3="4.84858936"
                              z3="-1.11128603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.84308276"
                              y3="5.25267335"
                              z3="-1.72967068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.07874368"
                              y3="5.25963425"
                              z3="-1.50869594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.15088247"
                              y3="5.21983071"
                              z3="-0.07972039">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3799,.4748,1.1338;1.2527,1.0584,2.2011;1.2868,-.7235,1.0313;1.7436,2.6111,-.0415;1.852,.5746,-1.2846;2.0034,3.3448,-1.1687;1.5768,3.0738,.9311;2.1415,1.2625,-2.4392;1.7675,-.5116,-1.2595;2.2188,2.6706,-2.3972;1.6597,1.212,-.0533;2.433,3.2381,-3.3059;2.3858,.5086,-3.7222;3.3768,.0269,-3.7172;1.6352,-.2779,-3.8626;2.3475,1.1798,-4.5967;2.0248,4.8486,-1.1113;2.8431,5.2527,-1.7297;1.0787,5.2596,-1.5087;2.1509,5.2198,-.0797;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596208058089</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792501052586</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">0.009953019382 0.003091565667 0.036126220306 0.013361995932</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">0.001610085 0.002422276 0.004359251 0.005514783 0.006837597 0.009024349 0.010871250 0.017385141 0.023516267 0.024062582 0.025953615 0.034896616 0.036578185 0.040089596 0.049390423 0.056802061 0.061986625 0.070147196 0.079159685 0.084308876 0.092540466 0.096425539 0.099650455 0.102541468 0.108626120 0.115753743 0.130323693 0.142083187 0.149231300 0.191380004 0.197771353 0.237739398 0.242869683 0.248755426 0.285209808 0.317618420 0.341917730 0.509182448 0.535561568 0.593258254 0.673785947 0.687049648 0.708160060 0.876510852 0.952368439 0.991795289 1.006937332 1.007591318 1.026751991 1.041407054 1.086096997 1.102028889 1.238356263 1.367305558</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="1.38786084"
                              y3="0.47265183"
                              z3="1.13271312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.26426125"
                              y3="1.07248159"
                              z3="2.17565893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.31467585"
                              y3="-0.73077428"
                              z3="1.04660376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72899306"
                              y3="2.61097391"
                              z3="-0.04338073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84381665"
                              y3="0.57386322"
                              z3="-1.28562055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98565916"
                              y3="3.34483722"
                              z3="-1.17083984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56715861"
                              y3="3.07283358"
                              z3="0.93059323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.124501"
                              y3="1.26316253"
                              z3="-2.4419388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.76892907"
                              y3="-0.51310508"
                              z3="-1.25833799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19682533"
                              y3="2.67113624"
                              z3="-2.40076397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64982333"
                              y3="1.21176477"
                              z3="-0.05450724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.41162181"
                              y3="3.23937504"
                              z3="-3.30859689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.38304466"
                              y3="0.50873765"
                              z3="-3.72115448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38402004"
                              y3="0.04379175"
                              z3="-3.70363854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.64904094"
                              y3="-0.29847244"
                              z3="-3.87262273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.34547049"
                              y3="1.18230596"
                              z3="-4.58961216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.02993393"
                              y3="4.84800387"
                              z3="-1.10911306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.87920898"
                              y3="5.234395"
                              z3="-1.70131024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.10621936"
                              y3="5.29007654"
                              z3="-1.53359492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.13754046"
                              y3="5.20579745"
                              z3="-0.07133722">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3879,.4727,1.1327;1.2643,1.0725,2.1757;1.3147,-.7308,1.0466;1.729,2.611,-.0434;1.8438,.5739,-1.2856;1.9857,3.3448,-1.1708;1.5672,3.0728,.9306;2.1245,1.2632,-2.4419;1.7689,-.5131,-1.2583;2.1968,2.6711,-2.4008;1.6498,1.2118,-.0545;2.4116,3.2394,-3.3086;2.383,.5087,-3.7212;3.384,.0438,-3.7036;1.649,-.2985,-3.8726;2.3455,1.1823,-4.5896;2.0299,4.848,-1.1091;2.8792,5.2344,-1.7013;1.1062,5.2901,-1.5336;2.1375,5.2058,-.0713;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596466780057</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792431980318</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">0.006058685461 0.002113152139 0.029847150322 0.008657770475</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">0.001811247 0.002936814 0.004355578 0.005722278 0.006769911 0.009531360 0.010299256 0.017665393 0.023528920 0.024536508 0.025783323 0.034859633 0.036558690 0.039035508 0.047107113 0.057107007 0.061198624 0.068880433 0.079239286 0.083758850 0.092574448 0.096856086 0.099169369 0.102456023 0.112045670 0.115079138 0.129340852 0.147602288 0.152655038 0.190568604 0.192621338 0.238591912 0.242560244 0.248168566 0.291619101 0.306843556 0.342528407 0.481425469 0.537470630 0.619090984 0.666115338 0.674335192 0.713341946 0.848248773 0.941590751 0.992006265 1.006863605 1.007593543 1.027515528 1.057430696 1.092024408 1.104364516 1.239450785 1.366904036</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="1.38533392"
                              y3="0.46973234"
                              z3="1.12772374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.25251528"
                              y3="1.07963308"
                              z3="2.15888469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.32304159"
                              y3="-0.73512302"
                              z3="1.05139932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7303926"
                              y3="2.61176504"
                              z3="-0.04228697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84374617"
                              y3="0.57370569"
                              z3="-1.28706049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99938496"
                              y3="3.34538551"
                              z3="-1.16675545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56343953"
                              y3="3.07444588"
                              z3="0.93044249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13164772"
                              y3="1.26383316"
                              z3="-2.4404362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.76528406"
                              y3="-0.51379304"
                              z3="-1.26205085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21413099"
                              y3="2.67242945"
                              z3="-2.39661047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64550979"
                              y3="1.21230975"
                              z3="-0.05623492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44146896"
                              y3="3.24102946"
                              z3="-3.30056356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.37931739"
                              y3="0.50763563"
                              z3="-3.72120959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38081008"
                              y3="0.04665916"
                              z3="-3.71316798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.64463588"
                              y3="-0.30153558"
                              z3="-3.85794188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.32483416"
                              y3="1.176731"
                              z3="-4.59411878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.03240161"
                              y3="4.84877941"
                              z3="-1.10687652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.86332402"
                              y3="5.24723322"
                              z3="-1.70800082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.09979068"
                              y3="5.26591704"
                              z3="-1.52027206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.13759546"
                              y3="5.21706319"
                              z3="-0.07566404">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3853,.4697,1.1277;1.2525,1.0796,2.1589;1.323,-.7351,1.0514;1.7304,2.6118,-.0423;1.8437,.5737,-1.2871;1.9994,3.3454,-1.1668;1.5634,3.0744,.9304;2.1316,1.2638,-2.4404;1.7653,-.5138,-1.2621;2.2141,2.6724,-2.3966;1.6455,1.2123,-.0562;2.4415,3.241,-3.3006;2.3793,.5076,-3.7212;3.3808,.0467,-3.7132;1.6446,-.3015,-3.8579;2.3248,1.1767,-4.5941;2.0324,4.8488,-1.1069;2.8633,5.2472,-1.708;1.0998,5.2659,-1.5203;2.1376,5.2171,-.0757;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596548687376</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792405732716</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">0.002751788429 0.001047618995 0.026088100167 0.008717158957</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">0.001936789 0.003823551 0.004438296 0.005700313 0.006568951 0.009578586 0.010547032 0.017625533 0.023666792 0.025308270 0.025601490 0.035194839 0.036431387 0.041313485 0.055750480 0.057012382 0.062133025 0.070275247 0.080299707 0.083199166 0.092883542 0.096454672 0.098357981 0.103603156 0.111818799 0.114656290 0.130610312 0.148794412 0.157991593 0.182855494 0.197513557 0.238603135 0.245035518 0.252928634 0.294175850 0.314344125 0.342610025 0.452009761 0.536794850 0.604208641 0.671145334 0.674116106 0.714623816 0.832381700 0.934250025 0.995650884 1.006306966 1.017409945 1.029315964 1.058170191 1.093587384 1.104165899 1.241838871 1.371336104</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="1.38847226"
                              y3="0.47147731"
                              z3="1.12990053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.23563242"
                              y3="1.08649358"
                              z3="2.15655055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.33473316"
                              y3="-0.73239659"
                              z3="1.06303423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73085407"
                              y3="2.60997803"
                              z3="-0.04290991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84898866"
                              y3="0.57208383"
                              z3="-1.28712687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99531852"
                              y3="3.34435125"
                              z3="-1.16804596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56653886"
                              y3="3.07122885"
                              z3="0.93116114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12687226"
                              y3="1.26291419"
                              z3="-2.44268156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.77585971"
                              y3="-0.51539762"
                              z3="-1.25990601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20409732"
                              y3="2.67176123"
                              z3="-2.39962985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64957996"
                              y3="1.21061775"
                              z3="-0.05635942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.42357696"
                              y3="3.24079583"
                              z3="-3.3054477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.37549913"
                              y3="0.50824975"
                              z3="-3.72386079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38068222"
                              y3="0.05586994"
                              z3="-3.7178334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.64852044"
                              y3="-0.30707136"
                              z3="-3.86302423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.31585564"
                              y3="1.17820563"
                              z3="-4.59251063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.03571426"
                              y3="4.84762236"
                              z3="-1.10533082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.88866924"
                              y3="5.24160177"
                              z3="-1.68191272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.11763445"
                              y3="5.27362273"
                              z3="-1.54558512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.11550532"
                              y3="5.2118279"
                              z3="-0.0692818">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3885,.4715,1.1299;1.2356,1.0865,2.1566;1.3347,-.7324,1.063;1.7309,2.61,-.0429;1.849,.5721,-1.2871;1.9953,3.3444,-1.168;1.5665,3.0712,.9312;2.1269,1.2629,-2.4427;1.7759,-.5154,-1.2599;2.2041,2.6718,-2.3996;1.6496,1.2106,-.0564;2.4236,3.2408,-3.3054;2.3755,.5082,-3.7239;3.3807,.0559,-3.7178;1.6485,-.3071,-3.863;2.3159,1.1782,-4.5925;2.0357,4.8476,-1.1053;2.8887,5.2416,-1.6819;1.1176,5.2736,-1.5456;2.1155,5.2118,-.0693;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596622722789</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792355076341</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">0.003307410051 0.001028841566 0.041505781517 0.012572375093</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">0.001670300 0.003277741 0.004348036 0.005577897 0.006191140 0.009175969 0.010513997 0.017500156 0.024338267 0.025421591 0.026793054 0.035189289 0.036497769 0.040604947 0.052330121 0.057186752 0.062177385 0.070259324 0.079799144 0.084403957 0.092395496 0.097535659 0.100517938 0.102512036 0.110462940 0.114147143 0.130991379 0.147048927 0.159788941 0.167030404 0.195629969 0.240363427 0.243932661 0.251171809 0.299670580 0.316995321 0.343113800 0.406637257 0.539692364 0.570287066 0.672439170 0.676931173 0.716356943 0.815062417 0.920646472 0.993820272 1.007039733 1.012958246 1.027082602 1.062020060 1.101654011 1.108008957 1.239372845 1.368496399</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="1.38241468"
                              y3="0.47495276"
                              z3="1.13382341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.19412664"
                              y3="1.08684168"
                              z3="2.15310909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.34632999"
                              y3="-0.72744777"
                              z3="1.07505233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73375775"
                              y3="2.60763305"
                              z3="-0.04292262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.86716595"
                              y3="0.56945827"
                              z3="-1.28327267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9910172"
                              y3="3.3428953"
                              z3="-1.16932099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57023617"
                              y3="3.06848319"
                              z3="0.9314312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13131781"
                              y3="1.26117035"
                              z3="-2.44184048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.80278066"
                              y3="-0.5183968"
                              z3="-1.25379227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19587107"
                              y3="2.67022468"
                              z3="-2.40127437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65999142"
                              y3="1.20844902"
                              z3="-0.05422222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40279728"
                              y3="3.23963363"
                              z3="-3.31020005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.37160593"
                              y3="0.51051098"
                              z3="-3.72674934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38313056"
                              y3="0.07205127"
                              z3="-3.74184347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.65237804"
                              y3="-0.31218574"
                              z3="-3.85460816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.28394076"
                              y3="1.18077567"
                              z3="-4.59349971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.03922899"
                              y3="4.84588298"
                              z3="-1.10501716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.91247478"
                              y3="5.23105163"
                              z3="-1.65311481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.14340135"
                              y3="5.28585586"
                              z3="-1.57229694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.09463779"
                              y3="5.20599634"
                              z3="-0.07024112">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3824,.475,1.1338;1.1941,1.0868,2.1531;1.3463,-.7274,1.0751;1.7338,2.6076,-.0429;1.8672,.5695,-1.2833;1.991,3.3429,-1.1693;1.5702,3.0685,.9314;2.1313,1.2612,-2.4418;1.8028,-.5184,-1.2538;2.1959,2.6702,-2.4013;1.66,1.2084,-.0542;2.4028,3.2396,-3.3102;2.3716,.5105,-3.7267;3.3831,.0721,-3.7418;1.6524,-.3122,-3.8546;2.2839,1.1808,-4.5935;2.0392,4.8459,-1.105;2.9125,5.2311,-1.6531;1.1434,5.2859,-1.5723;2.0946,5.206,-.0702;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596688941057</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792240517685</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">0.002924473565 0.000804905975 0.045371175163 0.011404427923</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">0.001191799 0.003608583 0.004506334 0.006042188 0.006786117 0.009115095 0.010987548 0.017666683 0.024716306 0.025309420 0.027294911 0.035316600 0.036792050 0.041286228 0.052912620 0.057410115 0.062589205 0.070048518 0.079892634 0.084282638 0.093403204 0.097586915 0.100767487 0.103914114 0.112349976 0.116089946 0.131663953 0.148185349 0.157361258 0.171940829 0.195607880 0.241583823 0.245153308 0.252933625 0.299618905 0.322311581 0.344004267 0.409117783 0.539734609 0.562963625 0.673720078 0.681656058 0.732753430 0.807262367 0.927058744 0.998596796 1.007253862 1.017670173 1.039291224 1.065349341 1.101059801 1.104514900 1.238409574 1.371250469</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="1.38494623"
                              y3="0.47293443"
                              z3="1.13173976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.17774013"
                              y3="1.08584702"
                              z3="2.14986909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.35956746"
                              y3="-0.72939451"
                              z3="1.07154651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7389824"
                              y3="2.60832806"
                              z3="-0.04176778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.87512105"
                              y3="0.57055046"
                              z3="-1.28190722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99500791"
                              y3="3.34370016"
                              z3="-1.16788267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57583564"
                              y3="3.06812036"
                              z3="0.93265404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13540617"
                              y3="1.26272439"
                              z3="-2.44102026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.80964823"
                              y3="-0.51703235"
                              z3="-1.25227178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19901775"
                              y3="2.67159778"
                              z3="-2.40041473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66658714"
                              y3="1.20869433"
                              z3="-0.05271585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40274172"
                              y3="3.2414397"
                              z3="-3.30983675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.36489887"
                              y3="0.51049567"
                              z3="-3.72718068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.37584545"
                              y3="0.07423118"
                              z3="-3.75253503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.64486226"
                              y3="-0.31406104"
                              z3="-3.84026375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.26375028"
                              y3="1.17504001"
                              z3="-4.59897985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.0401158"
                              y3="4.84635137"
                              z3="-1.10429152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93928092"
                              y3="5.23189895"
                              z3="-1.6182018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.15998281"
                              y3="5.28176454"
                              z3="-1.61385459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.04926662"
                              y3="5.21060585"
                              z3="-0.06348548">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3849,.4729,1.1317;1.1777,1.0858,2.1499;1.3596,-.7294,1.0715;1.739,2.6083,-.0418;1.8751,.5706,-1.2819;1.995,3.3437,-1.1679;1.5758,3.0681,.9327;2.1354,1.2627,-2.441;1.8096,-.517,-1.2523;2.199,2.6716,-2.4004;1.6666,1.2087,-.0527;2.4027,3.2414,-3.3098;2.3649,.5105,-3.7272;3.3758,.0742,-3.7525;1.6449,-.3141,-3.8403;2.2638,1.175,-4.599;2.0401,4.8464,-1.1043;2.9393,5.2319,-1.6182;1.16,5.2818,-1.6139;2.0493,5.2106,-.0635;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596683425409</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792165971822</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">0.007561951516 0.001715333978 0.012083622020 0.003801343624</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">0.002314721 0.003807776 0.004754540 0.005802609 0.006614020 0.009353478 0.010602000 0.017552078 0.024441239 0.025967264 0.027133300 0.035326654 0.036360760 0.041004506 0.053592931 0.058104297 0.062957502 0.069951525 0.079894348 0.082588868 0.092800960 0.097510762 0.102194552 0.103909974 0.111005930 0.116627348 0.131620214 0.151676990 0.157508342 0.178619295 0.196035343 0.241021793 0.246107170 0.253080622 0.292877279 0.325833936 0.343488972 0.449940528 0.548469831 0.575516150 0.672029500 0.703959621 0.753215299 0.862686383 0.927925718 0.993589374 1.007207715 1.018413860 1.054935332 1.063392328 1.098354378 1.107673270 1.238764948 1.370340163</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="1.38483814"
                              y3="0.47239412"
                              z3="1.13095863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.18221913"
                              y3="1.08407808"
                              z3="2.15264864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.35475937"
                              y3="-0.72958089"
                              z3="1.06489491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74058033"
                              y3="2.60929756"
                              z3="-0.04110818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.87034858"
                              y3="0.57124169"
                              z3="-1.28227841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99580449"
                              y3="3.34413438"
                              z3="-1.16762174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57944574"
                              y3="3.06980365"
                              z3="0.9336186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13164322"
                              y3="1.26287972"
                              z3="-2.44155448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.80314316"
                              y3="-0.51641282"
                              z3="-1.25395292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19756485"
                              y3="2.67177606"
                              z3="-2.40063507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66550331"
                              y3="1.20934797"
                              z3="-0.05265077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40089159"
                              y3="3.24149369"
                              z3="-3.31008361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.36570734"
                              y3="0.50983041"
                              z3="-3.72628653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.37813934"
                              y3="0.07717523"
                              z3="-3.74603656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.65059227"
                              y3="-0.31894589"
                              z3="-3.8439862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.27039036"
                              y3="1.17364758"
                              z3="-4.59557303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.04049865"
                              y3="4.8468597"
                              z3="-1.1047795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.92925338"
                              y3="5.23277411"
                              z3="-1.6268118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.15737265"
                              y3="5.27954091"
                              z3="-1.60177097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.05990895"
                              y3="5.21250111"
                              z3="-0.06779136">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3848,.4724,1.131;1.1822,1.0841,2.1526;1.3548,-.7296,1.0649;1.7406,2.6093,-.0411;1.8703,.5712,-1.2823;1.9958,3.3441,-1.1676;1.5794,3.0698,.9336;2.1316,1.2629,-2.4416;1.8031,-.5164,-1.254;2.1976,2.6718,-2.4006;1.6655,1.2093,-.0527;2.4009,3.2415,-3.3101;2.3657,.5098,-3.7263;3.3781,.0772,-3.746;1.6506,-.3189,-3.844;2.2704,1.1736,-4.5956;2.0405,4.8469,-1.1048;2.9293,5.2328,-1.6268;1.1574,5.2795,-1.6018;2.0599,5.2125,-.0678;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596730075893</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792190859352</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">0.003793286500 0.000779101865 0.023379764893 0.005482623433</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">0.001946443 0.003789317 0.004663552 0.005673936 0.007178333 0.009551681 0.011256958 0.017516097 0.022897255 0.025614361 0.029575310 0.035317092 0.036661202 0.041323102 0.054988185 0.058448519 0.062727987 0.069861743 0.079693604 0.082476392 0.093426286 0.099186116 0.103192785 0.105159811 0.113764191 0.116499209 0.132629680 0.151713653 0.171480233 0.183911210 0.202471555 0.244499138 0.247135738 0.255885937 0.266910504 0.326128308 0.343879466 0.444252945 0.532053574 0.556361244 0.680886865 0.711842145 0.765175342 0.821986878 0.929188155 0.993716394 1.007321583 1.015513439 1.057867505 1.089205731 1.100982002 1.197734287 1.239461314 1.380831247</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="1.38820394"
                              y3="0.47304683"
                              z3="1.13169267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.19445426"
                              y3="1.08349437"
                              z3="2.15416128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.3500675"
                              y3="-0.72912222"
                              z3="1.06458406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74246638"
                              y3="2.60933576"
                              z3="-0.04077323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.86700941"
                              y3="0.57148846"
                              z3="-1.28255412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99824265"
                              y3="3.34393467"
                              z3="-1.16716032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5817773"
                              y3="3.06950178"
                              z3="0.933952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13036049"
                              y3="1.26243361"
                              z3="-2.44147764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.79655673"
                              y3="-0.51585302"
                              z3="-1.25430186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19970604"
                              y3="2.67133651"
                              z3="-2.39985463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66525635"
                              y3="1.20962158"
                              z3="-0.05264346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40473885"
                              y3="3.24088875"
                              z3="-3.3087423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.36395901"
                              y3="0.50959411"
                              z3="-3.72644989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.37927219"
                              y3="0.08209198"
                              z3="-3.75140708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.65275528"
                              y3="-0.32144716"
                              z3="-3.84233381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.26321049"
                              y3="1.17364784"
                              z3="-4.59458018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.040243"
                              y3="4.84657449"
                              z3="-1.10520434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.93791973"
                              y3="5.2342803"
                              z3="-1.60939224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.16587603"
                              y3="5.27350482"
                              z3="-1.62054936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.03652919"
                              y3="5.21548291"
                              z3="-0.06776589">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3882,.473,1.1317;1.1945,1.0835,2.1542;1.3501,-.7291,1.0646;1.7425,2.6093,-.0408;1.867,.5715,-1.2826;1.9982,3.3439,-1.1672;1.5818,3.0695,.934;2.1304,1.2624,-2.4415;1.7966,-.5159,-1.2543;2.1997,2.6713,-2.3999;1.6653,1.2096,-.0526;2.4047,3.2409,-3.3087;2.364,.5096,-3.7264;3.3793,.0821,-3.7514;1.6528,-.3214,-3.8423;2.2632,1.1736,-4.5946;2.0402,4.8466,-1.1052;2.9379,5.2343,-1.6094;1.1659,5.2735,-1.6205;2.0365,5.2155,-.0678;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596766537884</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792120048824</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">0.003833864596 0.000807940017 0.025974359299 0.007907860790</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">0.000942605 0.004010721 0.004551702 0.005030273 0.006868111 0.009934246 0.011363989 0.016765821 0.018032850 0.025369328 0.028669243 0.035324388 0.036807709 0.041775579 0.055626849 0.058361716 0.064124042 0.070679273 0.079354682 0.082162034 0.095412504 0.098544366 0.103767439 0.108434419 0.116209539 0.119099386 0.133656741 0.152530982 0.175315761 0.179589320 0.196038328 0.240578976 0.246639825 0.255182226 0.259610455 0.325927710 0.346166429 0.451805653 0.510874669 0.555302558 0.680380492 0.709721048 0.758180561 0.805221637 0.930084819 1.007006457 1.010695513 1.049113993 1.079967303 1.099765841 1.116675541 1.202314149 1.241184767 1.379588332</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="1.39360789"
                              y3="0.47189881"
                              z3="1.13185834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.21944451"
                              y3="1.08223291"
                              z3="2.15759422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.34088971"
                              y3="-0.73179351"
                              z3="1.05987418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74042579"
                              y3="2.60975448"
                              z3="-0.04098114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.86042692"
                              y3="0.57235101"
                              z3="-1.28394114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99480135"
                              y3="3.34454858"
                              z3="-1.1678849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58051703"
                              y3="3.07083044"
                              z3="0.9337179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12737213"
                              y3="1.26323172"
                              z3="-2.44214286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.78851735"
                              y3="-0.51508047"
                              z3="-1.25743836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19766329"
                              y3="2.67231739"
                              z3="-2.40048546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66257874"
                              y3="1.21029717"
                              z3="-0.05356691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40366022"
                              y3="3.24230164"
                              z3="-3.3086999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.3645714"
                              y3="0.50862036"
                              z3="-3.72524047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.3837092"
                              y3="0.09340573"
                              z3="-3.75112788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.66365035"
                              y3="-0.33212625"
                              z3="-3.83403032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.25037603"
                              y3="1.16775948"
                              z3="-4.59713586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.03924735"
                              y3="4.84748368"
                              z3="-1.10513441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.95031247"
                              y3="5.23262585"
                              z3="-1.58341788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.18291433"
                              y3="5.2793451"
                              z3="-1.64209834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="2.01391879"
                              y3="5.21383223"
                              z3="-0.07051914">
                           <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 a6" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a11" 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:1.3936,.4719,1.1319;1.2194,1.0822,2.1576;1.3409,-.7318,1.0599;1.7404,2.6098,-.041;1.8604,.5724,-1.2839;1.9948,3.3445,-1.1679;1.5805,3.0708,.9337;2.1274,1.2632,-2.4421;1.7885,-.5151,-1.2574;2.1977,2.6723,-2.4005;1.6626,1.2103,-.0536;2.4037,3.2423,-3.3087;2.3646,.5086,-3.7252;3.3837,.0934,-3.7511;1.6637,-.3321,-3.834;2.2504,1.1678,-4.5971;2.0392,4.8475,-1.1051;2.9503,5.2326,-1.5834;1.1829,5.2793,-1.6421;2.0139,5.2138,-.0705;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596828822518</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792101749389</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">0.002675310651 0.000688673883 0.041238200900 0.011405838104</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">0.000633113 0.004503323 0.004747900 0.005246880 0.006761227 0.009908317 0.011827132 0.015280329 0.017865432 0.025269054 0.028522616 0.035341097 0.036738786 0.041673715 0.056119097 0.058579142 0.064230473 0.070549709 0.079956338 0.081829208 0.095467366 0.099005862 0.103895275 0.109299757 0.116637592 0.122364192 0.134792725 0.153700998 0.172491628 0.176975765 0.193187187 0.238739939 0.246390748 0.253990888 0.273459613 0.331643599 0.345381303 0.450346606 0.524863048 0.561036907 0.681992400 0.716866438 0.799149721 0.860561330 0.930168245 1.008109475 1.014094805 1.045451234 1.086075798 1.102084022 1.121808817 1.144675561 1.239812195 1.376765727</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="1.39762946"
                              y3="0.4715457"
                              z3="1.13434471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.23368929"
                              y3="1.08052394"
                              z3="2.16204037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.33637166"
                              y3="-0.73251786"
                              z3="1.05936646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74120888"
                              y3="2.60921152"
                              z3="-0.03965878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.85750402"
                              y3="0.57179912"
                              z3="-1.28356492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.9933048"
                              y3="3.34413277"
                              z3="-1.16688834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.5822668"
                              y3="3.07042362"
                              z3="0.93523371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12319888"
                              y3="1.26295663"
                              z3="-2.44208049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.78514298"
                              y3="-0.51573954"
                              z3="-1.25739711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19405067"
                              y3="2.67196743"
                              z3="-2.40013188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66376746"
                              y3="1.20965927"
                              z3="-0.05229259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39772988"
                              y3="3.24232292"
                              z3="-3.30879225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.36107601"
                              y3="0.50999935"
                              z3="-3.72600347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38955681"
                              y3="0.11375146"
                              z3="-3.76124091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.67458852"
                              y3="-0.3438284"
                              z3="-3.82771204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.22896302"
                              y3="1.16697644"
                              z3="-4.59671319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.04089625"
                              y3="4.84675971"
                              z3="-1.10591718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.97525341"
                              y3="5.22505979"
                              z3="-1.54713308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.20951938"
                              y3="5.28222863"
                              z3="-1.68333654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.97288668"
                              y3="5.21660386"
                              z3="-0.07292283">
                           <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:1.3976,.4715,1.1343;1.2337,1.0805,2.162;1.3364,-.7325,1.0594;1.7412,2.6092,-.0397;1.8575,.5718,-1.2836;1.9933,3.3441,-1.1669;1.5823,3.0704,.9352;2.1232,1.263,-2.4421;1.7851,-.5157,-1.2574;2.1941,2.672,-2.4001;1.6638,1.2097,-.0523;2.3977,3.2423,-3.3088;2.3611,.51,-3.726;3.3896,.1138,-3.7612;1.6746,-.3438,-3.8277;2.229,1.167,-4.5967;2.0409,4.8468,-1.1059;2.9753,5.2251,-1.5471;1.2095,5.2822,-1.6833;1.9729,5.2166,-.0729;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596892874693</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.792049705556</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">0.002273819171 0.000578304255 0.056591484719 0.016449690514</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">0.000636851 0.004502773 0.004944051 0.005692878 0.006614368 0.009942736 0.012062377 0.014484502 0.017804092 0.025192046 0.028489695 0.035332036 0.036718813 0.041268714 0.055457851 0.058652448 0.063577305 0.070576857 0.080030279 0.081581009 0.093439377 0.099479088 0.103993363 0.111320669 0.119880430 0.123252279 0.136655007 0.153403028 0.168176235 0.187043347 0.192525353 0.239012823 0.246016708 0.254610177 0.270723145 0.325608921 0.343380314 0.466122639 0.536921975 0.574166842 0.682866438 0.722865308 0.807264940 0.836887504 0.945229508 1.008499114 1.019270541 1.063583096 1.082510138 1.101137951 1.120311178 1.187180551 1.239433728 1.376798446</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="1.40081657"
                              y3="0.47280752"
                              z3="1.13657887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24576048"
                              y3="1.080257"
                              z3="2.16574985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.33215572"
                              y3="-0.7311688"
                              z3="1.06109482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.74175722"
                              y3="2.60882794"
                              z3="-0.04031719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.85675033"
                              y3="0.57126899"
                              z3="-1.28391755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99201201"
                              y3="3.34368347"
                              z3="-1.16801144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.58204196"
                              y3="3.07060599"
                              z3="0.93420333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12049369"
                              y3="1.26251371"
                              z3="-2.44278183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.784831"
                              y3="-0.5163516"
                              z3="-1.25711831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1912384"
                              y3="2.67150491"
                              z3="-2.40154507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66598855"
                              y3="1.20930376"
                              z3="-0.05188232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39176312"
                              y3="3.24157104"
                              z3="-3.31137098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35627886"
                              y3="0.51071138"
                              z3="-3.72761354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.39733595"
                              y3="0.14628742"
                              z3="-3.78004714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.69337479"
                              y3="-0.36487511"
                              z3="-3.81039823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.18649434"
                              y3="1.1590869"
                              z3="-4.60102861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.04448799"
                              y3="4.84593192"
                              z3="-1.10517609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.00979395"
                              y3="5.21963225"
                              z3="-1.49141454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.24893473"
                              y3="5.2875585"
                              z3="-1.73185756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91629519"
                              y3="5.21467917"
                              z3="-0.07394681">
                           <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:1.4008,.4728,1.1366;1.2458,1.0803,2.1657;1.3322,-.7312,1.0611;1.7418,2.6088,-.0403;1.8568,.5713,-1.2839;1.992,3.3437,-1.168;1.582,3.0706,.9342;2.1205,1.2625,-2.4428;1.7848,-.5164,-1.2571;2.1912,2.6715,-2.4015;1.666,1.2093,-.0519;2.3918,3.2416,-3.3114;2.3563,.5107,-3.7276;3.3973,.1463,-3.78;1.6934,-.3649,-3.8104;2.1865,1.1591,-4.601;2.0445,4.8459,-1.1052;3.0098,5.2196,-1.4914;1.2489,5.2876,-1.7319;1.9163,5.2147,-.0739;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596932836377</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791968062877</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">0.005779631987 0.001635440631 0.018453933133 0.004756377621</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">0.001351090 0.004504013 0.005330760 0.005749298 0.006430599 0.009940238 0.012356556 0.013498488 0.017753845 0.025164225 0.028489770 0.035335266 0.036704920 0.041044854 0.055144499 0.058476762 0.063418172 0.070577972 0.080279675 0.081525082 0.092446781 0.099797370 0.104838139 0.111301784 0.119944259 0.123214610 0.136093360 0.153337331 0.166312092 0.187570768 0.192719600 0.237942898 0.246427447 0.255201757 0.279289400 0.323086383 0.343086326 0.472642719 0.542568406 0.591750440 0.682940385 0.729087880 0.795476084 0.886169258 0.979887491 1.015410699 1.020908432 1.064050194 1.093361387 1.102164729 1.134885306 1.177805939 1.239081511 1.376802577</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="1.39781955"
                              y3="0.47240414"
                              z3="1.13853112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24510286"
                              y3="1.0800458"
                              z3="2.16805095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.33023787"
                              y3="-0.7311462"
                              z3="1.06511594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73942812"
                              y3="2.60777308"
                              z3="-0.03944066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.85621603"
                              y3="0.56954331"
                              z3="-1.28284844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99115206"
                              y3="3.34254096"
                              z3="-1.16701938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57771475"
                              y3="3.06990477"
                              z3="0.93468424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12031618"
                              y3="1.26107319"
                              z3="-2.44131204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.78514623"
                              y3="-0.51816591"
                              z3="-1.25508474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19099115"
                              y3="2.67000636"
                              z3="-2.40006646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66468096"
                              y3="1.20807735"
                              z3="-0.05043043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39166159"
                              y3="3.23965683"
                              z3="-3.31045665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35658619"
                              y3="0.51346626"
                              z3="-3.72862052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.4041429"
                              y3="0.16474135"
                              z3="-3.79228544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.70545295"
                              y3="-0.36991312"
                              z3="-3.80632352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.16920523"
                              y3="1.16088162"
                              z3="-4.59996219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.04696516"
                              y3="4.84455352"
                              z3="-1.10617986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.01098291"
                              y3="5.21152323"
                              z3="-1.49107825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.25771448"
                              y3="5.28989948"
                              z3="-1.73549101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91708766"
                              y3="5.21697032"
                              z3="-0.08058299">
                           <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:1.3978,.4724,1.1385;1.2451,1.08,2.1681;1.3302,-.7311,1.0651;1.7394,2.6078,-.0394;1.8562,.5695,-1.2828;1.9912,3.3425,-1.167;1.5777,3.0699,.9347;2.1203,1.2611,-2.4413;1.7851,-.5182,-1.2551;2.191,2.67,-2.4001;1.6647,1.2081,-.0504;2.3917,3.2397,-3.3105;2.3566,.5135,-3.7286;3.4041,.1647,-3.7923;1.7055,-.3699,-3.8063;2.1692,1.1609,-4.6;2.047,4.8446,-1.1062;3.011,5.2115,-1.4911;1.2577,5.2899,-1.7355;1.9171,5.217,-.0806;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.596980687175</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791949078132</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">0.003844249457 0.001273858454 0.020871682277 0.006860437946</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">0.001129585 0.004485411 0.005553261 0.005838302 0.007311161 0.009921660 0.011573220 0.015489723 0.017740920 0.025113184 0.029765073 0.035331234 0.036704280 0.041067299 0.055374778 0.058436625 0.063434478 0.070648920 0.080768438 0.082516971 0.092146241 0.099874548 0.105581460 0.112661762 0.119766754 0.121320313 0.134701107 0.142481068 0.159956034 0.169175887 0.192874908 0.235237142 0.246946354 0.256330243 0.262854447 0.319417495 0.344970580 0.403088550 0.505115847 0.567804469 0.682513585 0.695153602 0.788563931 0.883784976 0.937406779 1.012192369 1.020611899 1.072713150 1.096022436 1.106014926 1.149121960 1.191429008 1.239334285 1.378681974</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="1.39619695"
                              y3="0.47346857"
                              z3="1.13605227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24428668"
                              y3="1.07950294"
                              z3="2.16649933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.33437986"
                              y3="-0.72886258"
                              z3="1.06558493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73876479"
                              y3="2.60839543"
                              z3="-0.04190235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.85437603"
                              y3="0.57076194"
                              z3="-1.28538957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99089369"
                              y3="3.34343829"
                              z3="-1.16937304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57771643"
                              y3="3.07003758"
                              z3="0.9326881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11766304"
                              y3="1.2623392"
                              z3="-2.44383971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.78334307"
                              y3="-0.51680066"
                              z3="-1.25738626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.18940928"
                              y3="2.67138921"
                              z3="-2.40280437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66354326"
                              y3="1.20876754"
                              z3="-0.05285972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.38964566"
                              y3="3.24089746"
                              z3="-3.3134467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35521273"
                              y3="0.5120985"
                              z3="-3.72881773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.40191263"
                              y3="0.18411782"
                              z3="-3.79464685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.72435792"
                              y3="-0.38580708"
                              z3="-3.79499602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.14833355"
                              y3="1.14469263"
                              z3="-4.60237553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.05003643"
                              y3="4.84544164"
                              z3="-1.10320131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.01887672"
                              y3="5.21354114"
                              z3="-1.47048732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.27277902"
                              y3="5.29248647"
                              z3="-1.73882971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.9068771"
                              y3="5.21393029"
                              z3="-0.08126876">
                           <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:1.3962,.4735,1.1361;1.2443,1.0795,2.1665;1.3344,-.7289,1.0656;1.7388,2.6084,-.0419;1.8544,.5708,-1.2854;1.9909,3.3434,-1.1694;1.5777,3.07,.9327;2.1177,1.2623,-2.4438;1.7833,-.5168,-1.2574;2.1894,2.6714,-2.4028;1.6635,1.2088,-.0529;2.3896,3.2409,-3.3134;2.3552,.5121,-3.7288;3.4019,.1841,-3.7946;1.7244,-.3858,-3.795;2.1483,1.1447,-4.6024;2.05,4.8454,-1.1032;3.0189,5.2135,-1.4705;1.2728,5.2925,-1.7388;1.9069,5.2139,-.0813;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597032181048</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791887999131</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">0.003784768606 0.001004138841 0.035371601103 0.009894772747</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">0.000673790 0.004567471 0.005397738 0.006106703 0.007477869 0.009794549 0.010723199 0.015790133 0.018424857 0.025470168 0.030112206 0.035374353 0.036710460 0.041303019 0.055999294 0.058694548 0.063313104 0.070606318 0.081347547 0.082582227 0.093120416 0.100113223 0.105731680 0.115020855 0.119981543 0.129745007 0.136604646 0.149765561 0.168397064 0.181729572 0.192872861 0.240206469 0.246829110 0.256055691 0.264459551 0.326432767 0.344263302 0.447274901 0.505348322 0.577628125 0.682130037 0.689326473 0.789594064 0.892005523 0.991092562 1.019921471 1.021717927 1.076330084 1.099472375 1.127914446 1.176966032 1.213275247 1.239644642 1.383419646</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="1.39692817"
                              y3="0.47139279"
                              z3="1.13545384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24113542"
                              y3="1.08227507"
                              z3="2.16500561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.34154725"
                              y3="-0.73076755"
                              z3="1.06631702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73682211"
                              y3="2.60845008"
                              z3="-0.04088905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.85123003"
                              y3="0.56984939"
                              z3="-1.28419776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99069174"
                              y3="3.34276571"
                              z3="-1.16838929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57611629"
                              y3="3.07056536"
                              z3="0.93352989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11596915"
                              y3="1.2607523"
                              z3="-2.44214389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.77790268"
                              y3="-0.51759117"
                              z3="-1.25646703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.18972003"
                              y3="2.6701596"
                              z3="-2.40115742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.66079846"
                              y3="1.20861083"
                              z3="-0.05195475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39133609"
                              y3="3.23916906"
                              z3="-3.31155679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.35278006"
                              y3="0.51261996"
                              z3="-3.72844835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.4110084"
                              y3="0.21368208"
                              z3="-3.81470057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.74368519"
                              y3="-0.40109789"
                              z3="-3.78261851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.11296195"
                              y3="1.14090024"
                              z3="-4.59977595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.05367518"
                              y3="4.84481205"
                              z3="-1.10354857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.03324121"
                              y3="5.20705784"
                              z3="-1.44688539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.29510809"
                              y3="5.29368976"
                              z3="-1.76158331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.88594734"
                              y3="5.21654085"
                              z3="-0.08679009">
                           <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:1.3969,.4714,1.1355;1.2411,1.0823,2.165;1.3415,-.7308,1.0663;1.7368,2.6085,-.0409;1.8512,.5698,-1.2842;1.9907,3.3428,-1.1684;1.5761,3.0706,.9335;2.116,1.2608,-2.4421;1.7779,-.5176,-1.2565;2.1897,2.6702,-2.4012;1.6608,1.2086,-.052;2.3913,3.2392,-3.3116;2.3528,.5126,-3.7284;3.411,.2137,-3.8147;1.7437,-.4011,-3.7826;2.113,1.1409,-4.5998;2.0537,4.8448,-1.1035;3.0332,5.2071,-1.4469;1.2951,5.2937,-1.7616;1.8859,5.2165,-.0868;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597097157349</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791829210659</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">0.004247405722 0.000942703125 0.045399959618 0.014271006802</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">0.000482075 0.004468301 0.005502808 0.006087714 0.007730914 0.009886951 0.010990043 0.015721377 0.018325091 0.025178614 0.030880951 0.035459183 0.036651085 0.041833261 0.055304355 0.058558650 0.063285856 0.070725226 0.081803472 0.083189181 0.094334084 0.101167514 0.105751804 0.116043024 0.120075074 0.126625869 0.135176502 0.154636127 0.169147969 0.186504329 0.194121566 0.239902341 0.247661737 0.255995934 0.265386901 0.338748278 0.345655100 0.461357461 0.506578498 0.569401631 0.682125053 0.691569315 0.849408175 0.899422246 0.957174195 1.013108541 1.021063973 1.068280557 1.082028431 1.105420753 1.149256623 1.239249807 1.334442109 1.380580067</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="1.39736417"
                              y3="0.47127408"
                              z3="1.13641806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24448633"
                              y3="1.08151212"
                              z3="2.16644471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.34634051"
                              y3="-0.73168796"
                              z3="1.06867203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73519053"
                              y3="2.60793545"
                              z3="-0.04051153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84740604"
                              y3="0.56961054"
                              z3="-1.28449985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99148833"
                              y3="3.34241345"
                              z3="-1.16757409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57427031"
                              y3="3.06987596"
                              z3="0.93376385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11337283"
                              y3="1.26023053"
                              z3="-2.44194699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.77142306"
                              y3="-0.51761069"
                              z3="-1.25727486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19022298"
                              y3="2.66994756"
                              z3="-2.40017723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65842936"
                              y3="1.20831744"
                              z3="-0.05197558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39253962"
                              y3="3.23897248"
                              z3="-3.310366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34845228"
                              y3="0.51353057"
                              z3="-3.72932315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.41775903"
                              y3="0.25346722"
                              z3="-3.83837059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.77065527"
                              y3="-0.42329218"
                              z3="-3.76461507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.06756199"
                              y3="1.13004744"
                              z3="-4.5988331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.05880546"
                              y3="4.84407378"
                              z3="-1.10335611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.05583454"
                              y3="5.19995848"
                              z3="-1.40707775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.32929358"
                              y3="5.2948257"
                              z3="-1.79774795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.84770863"
                              y3="5.22043437"
                              z3="-0.09244914">
                           <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:1.3974,.4713,1.1364;1.2445,1.0815,2.1664;1.3463,-.7317,1.0687;1.7352,2.6079,-.0405;1.8474,.5696,-1.2845;1.9915,3.3424,-1.1676;1.5743,3.0699,.9338;2.1134,1.2602,-2.4419;1.7714,-.5176,-1.2573;2.1902,2.6699,-2.4002;1.6584,1.2083,-.052;2.3925,3.239,-3.3104;2.3485,.5135,-3.7293;3.4178,.2535,-3.8384;1.7707,-.4233,-3.7646;2.0676,1.13,-4.5988;2.0588,4.8441,-1.1034;3.0558,5.2,-1.4071;1.3293,5.2948,-1.7977;1.8477,5.2204,-.0924;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597149795309</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791758765243</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">0.005712640744 0.001316893515 0.032604480136 0.009714302058</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">0.000973691 0.004389702 0.005530415 0.006226092 0.007718540 0.009879282 0.011188823 0.015719121 0.018457043 0.024966122 0.031021438 0.035425809 0.036624062 0.041853487 0.054670137 0.058460106 0.063213504 0.069651352 0.081802149 0.083424831 0.093749897 0.103997919 0.106439665 0.115928661 0.119732171 0.124304156 0.138455380 0.152471006 0.171821335 0.191464779 0.196699594 0.240393833 0.247882996 0.255629360 0.276355808 0.331109249 0.345125697 0.486539926 0.531775310 0.590977780 0.682406177 0.697096053 0.788852358 0.882597885 0.993521987 1.011216230 1.020832277 1.063088483 1.079186788 1.112403675 1.154245068 1.239258856 1.271036349 1.373354920</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="1.39892537"
                              y3="0.47108366"
                              z3="1.136088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24607339"
                              y3="1.08252359"
                              z3="2.16626468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.35414966"
                              y3="-0.73218182"
                              z3="1.06902967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73130656"
                              y3="2.60860766"
                              z3="-0.04164432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84275856"
                              y3="0.56981601"
                              z3="-1.28466995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99075004"
                              y3="3.3422924"
                              z3="-1.16871922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57009091"
                              y3="3.0712136"
                              z3="0.93199761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11161057"
                              y3="1.25914509"
                              z3="-2.44166798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.76407489"
                              y3="-0.51720678"
                              z3="-1.257514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19111471"
                              y3="2.66934584"
                              z3="-2.40027372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65398163"
                              y3="1.20914532"
                              z3="-0.05266858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39634351"
                              y3="3.23757687"
                              z3="-3.31004467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34618687"
                              y3="0.51249991"
                              z3="-3.7290305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.42091327"
                              y3="0.28228037"
                              z3="-3.85659339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.79367081"
                              y3="-0.43821688"
                              z3="-3.75199608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.03495751"
                              y3="1.11812416"
                              z3="-4.59542045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.06232535"
                              y3="4.84384234"
                              z3="-1.10339753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.06980075"
                              y3="5.1978"
                              z3="-1.37997238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.35160904"
                              y3="5.29685306"
                              z3="-1.81425192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.82796143"
                              y3="5.21929193"
                              z3="-0.09631558">
                           <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:1.3989,.4711,1.1361;1.2461,1.0825,2.1663;1.3541,-.7322,1.069;1.7313,2.6086,-.0416;1.8428,.5698,-1.2847;1.9908,3.3423,-1.1687;1.5701,3.0712,.932;2.1116,1.2591,-2.4417;1.7641,-.5172,-1.2575;2.1911,2.6693,-2.4003;1.654,1.2091,-.0527;2.3963,3.2376,-3.31;2.3462,.5125,-3.729;3.4209,.2823,-3.8566;1.7937,-.4382,-3.752;2.035,1.1181,-4.5954;2.0623,4.8438,-1.1034;3.0698,5.1978,-1.38;1.3516,5.2969,-1.8143;1.828,5.2193,-.0963;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597196326188</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791699312990</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">0.004177317402 0.001369712313 0.049091703056 0.014010053214</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">0.000829906 0.004334507 0.005519655 0.006215863 0.007708331 0.009896277 0.010604012 0.016156705 0.020402801 0.025271914 0.031185589 0.035389347 0.036405026 0.041863170 0.055250649 0.058489422 0.062563645 0.068330958 0.081893356 0.083592618 0.093681304 0.104384275 0.112590847 0.115415049 0.118298588 0.130712230 0.135973207 0.146204869 0.168153591 0.179909582 0.192499126 0.239654962 0.245171334 0.249024290 0.258103056 0.311512357 0.348610743 0.418288625 0.503066978 0.571801944 0.681903113 0.691769703 0.766875087 0.873092753 0.970032431 1.011455690 1.020438902 1.078516834 1.103844866 1.107888382 1.153944407 1.214315325 1.239850880 1.373606425</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="1.40049546"
                              y3="0.47027093"
                              z3="1.13478375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24745282"
                              y3="1.0783207"
                              z3="2.16606857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.36557937"
                              y3="-0.73306009"
                              z3="1.06723597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72492062"
                              y3="2.60959961"
                              z3="-0.04260608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.8340871"
                              y3="0.57181248"
                              z3="-1.28689657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99143395"
                              y3="3.34312946"
                              z3="-1.16856869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56268767"
                              y3="3.07147926"
                              z3="0.93106427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10904749"
                              y3="1.26007159"
                              z3="-2.44252078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.74997174"
                              y3="-0.51473312"
                              z3="-1.26144019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19476267"
                              y3="2.67075267"
                              z3="-2.39953435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64600382"
                              y3="1.2103017"
                              z3="-0.05488158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40656021"
                              y3="3.23903717"
                              z3="-3.30748752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34372803"
                              y3="0.51157011"
                              z3="-3.72807177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.42023483"
                              y3="0.32766122"
                              z3="-3.87898946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.8349738"
                              y3="-0.46445954"
                              z3="-3.72920081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.9858658"
                              y3="1.09278393"
                              z3="-4.59148142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.06828609"
                              y3="4.84447946"
                              z3="-1.1023503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.08055152"
                              y3="5.19347083"
                              z3="-1.35141979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.38057837"
                              y3="5.29771407"
                              z3="-1.83116088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.81138347"
                              y3="5.22363392"
                              z3="-0.10334269">
                           <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 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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.4005,.4703,1.1348;1.2475,1.0783,2.1661;1.3656,-.7331,1.0672;1.7249,2.6096,-.0426;1.8341,.5718,-1.2869;1.9914,3.3431,-1.1686;1.5627,3.0715,.9311;2.109,1.2601,-2.4425;1.75,-.5147,-1.2614;2.1948,2.6708,-2.3995;1.646,1.2103,-.0549;2.4066,3.239,-3.3075;2.3437,.5116,-3.7281;3.4202,.3277,-3.879;1.835,-.4645,-3.7292;1.9859,1.0928,-4.5915;2.0683,4.8445,-1.1024;3.0806,5.1935,-1.3514;1.3806,5.2977,-1.8312;1.8114,5.2236,-.1033;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597288583399</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791591502723</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">0.002416679318 0.000769622274 0.067017154786 0.020198694340</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">0.000503698 0.004460429 0.005540544 0.006253396 0.007735460 0.009809594 0.012338002 0.015891475 0.020538476 0.025328548 0.031279486 0.035398281 0.036463092 0.041851818 0.056293771 0.058694741 0.063317824 0.066787675 0.082245666 0.083524122 0.092348699 0.095406474 0.111081224 0.115353342 0.117832166 0.127027512 0.133987659 0.150262647 0.166703044 0.182362060 0.192642989 0.234551004 0.243922403 0.248470106 0.259521485 0.304531913 0.347704643 0.407049593 0.502397341 0.572578414 0.681719830 0.691029434 0.757236876 0.879829831 0.972369231 1.011203597 1.055562676 1.083343623 1.104587945 1.134454039 1.155169594 1.232237302 1.246311143 1.373491793</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="1.40159254"
                              y3="0.46964357"
                              z3="1.13633023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.2540759"
                              y3="1.07092262"
                              z3="2.17133706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.36836268"
                              y3="-0.73202651"
                              z3="1.06634015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.71645037"
                              y3="2.61042082"
                              z3="-0.04391236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.82824002"
                              y3="0.57188117"
                              z3="-1.28714865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98629308"
                              y3="3.34306186"
                              z3="-1.17011991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55114014"
                              y3="3.07344704"
                              z3="0.92899737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10506046"
                              y3="1.25921271"
                              z3="-2.44228493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.74486721"
                              y3="-0.51456897"
                              z3="-1.26053659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19177424"
                              y3="2.67017289"
                              z3="-2.40024613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64097365"
                              y3="1.21078635"
                              z3="-0.0544214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40467455"
                              y3="3.23741691"
                              z3="-3.30910385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34042034"
                              y3="0.51230693"
                              z3="-3.72831437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.42398741"
                              y3="0.39346159"
                              z3="-3.91265788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.88898072"
                              y3="-0.49383528"
                              z3="-3.70317468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.91884865"
                              y3="1.06449907"
                              z3="-4.58582491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.07539052"
                              y3="4.84393436"
                              z3="-1.10228305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.10858743"
                              y3="5.17844203"
                              z3="-1.30080087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.42989371"
                              y3="5.30942284"
                              z3="-1.86728808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.77899122"
                              y3="5.22523435"
                              z3="-0.11568748">
                           <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 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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.4016,.4696,1.1363;1.2541,1.0709,2.1713;1.3684,-.732,1.0663;1.7165,2.6104,-.0439;1.8282,.5719,-1.2871;1.9863,3.3431,-1.1701;1.5511,3.0734,.929;2.1051,1.2592,-2.4423;1.7449,-.5146,-1.2605;2.1918,2.6702,-2.4002;1.641,1.2108,-.0544;2.4047,3.2374,-3.3091;2.3404,.5123,-3.7283;3.424,.3935,-3.9127;1.889,-.4938,-3.7032;1.9188,1.0645,-4.5858;2.0754,4.8439,-1.1023;3.1086,5.1784,-1.3008;1.4299,5.3094,-1.8673;1.779,5.2252,-.1157;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597327091559</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791519045476</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">0.005485867424 0.001687077736 0.017089473713 0.006015241549</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">0.001035506 0.004490399 0.005534308 0.006253249 0.007786416 0.009463420 0.011568947 0.015769503 0.020587353 0.025423933 0.030508642 0.035450033 0.036557350 0.041288702 0.054442132 0.058419938 0.063257780 0.066817915 0.080378108 0.084111384 0.089244690 0.096341355 0.113718303 0.116682983 0.119073923 0.131163660 0.140792299 0.153835602 0.169747947 0.185466574 0.193163804 0.239987721 0.247739327 0.250476650 0.271865369 0.299299866 0.347100204 0.421893014 0.508816632 0.576048426 0.685040959 0.694000396 0.747549109 0.885710099 0.969662143 1.010087048 1.072282549 1.087152319 1.104612708 1.153307598 1.188514566 1.234170800 1.249506935 1.373623931</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="1.40229141"
                              y3="0.46989945"
                              z3="1.13934324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.25892243"
                              y3="1.06483928"
                              z3="2.17785889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.36307139"
                              y3="-0.73117703"
                              z3="1.06401187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.71146213"
                              y3="2.6112177"
                              z3="-0.04467572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.82896055"
                              y3="0.57088479"
                              z3="-1.28516025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98274279"
                              y3="3.34252521"
                              z3="-1.17174802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.54176948"
                              y3="3.07665168"
                              z3="0.92657713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10687356"
                              y3="1.25721916"
                              z3="-2.44036726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.74884013"
                              y3="-0.51575426"
                              z3="-1.25657292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1916815"
                              y3="2.66816383"
                              z3="-2.40044811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64052288"
                              y3="1.21133841"
                              z3="-0.05222681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40479189"
                              y3="3.23389916"
                              z3="-3.31081755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34012297"
                              y3="0.51263857"
                              z3="-3.72876382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.41597966"
                              y3="0.41055107"
                              z3="-3.92851221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.90543409"
                              y3="-0.48613952"
                              z3="-3.70242332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.90671693"
                              y3="1.05235982"
                              z3="-4.57660108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.07626947"
                              y3="4.84303647"
                              z3="-1.10445192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11493333"
                              y3="5.17103706"
                              z3="-1.290884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.44253151"
                              y3="5.31544882"
                              z3="-1.87384703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.77468674"
                              y3="5.2251967"
                              z3="-0.12109144">
                           <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 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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.4023,.4699,1.1393;1.2589,1.0648,2.1779;1.3631,-.7312,1.064;1.7115,2.6112,-.0447;1.829,.5709,-1.2852;1.9827,3.3425,-1.1717;1.5418,3.0767,.9266;2.1069,1.2572,-2.4404;1.7488,-.5158,-1.2566;2.1917,2.6682,-2.4004;1.6405,1.2113,-.0522;2.4048,3.2339,-3.3108;2.3401,.5126,-3.7288;3.416,.4106,-3.9285;1.9054,-.4861,-3.7024;1.9067,1.0524,-4.5766;2.0763,4.843,-1.1045;3.1149,5.171,-1.2909;1.4425,5.3154,-1.8738;1.7747,5.2252,-.1211;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597283729462</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791514059021</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">0.011468922256 0.002577053609 0.008066362345 0.002005066699</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">0.000995117 0.004549206 0.005727792 0.006386423 0.007818025 0.010570223 0.012619058 0.015798132 0.021517346 0.025425645 0.032249797 0.035492968 0.036556013 0.042545720 0.055712351 0.058651332 0.063835952 0.069956427 0.082720124 0.084050382 0.095231392 0.109288612 0.116076023 0.118608023 0.122069966 0.133950855 0.149637241 0.166729730 0.172348237 0.191318884 0.194852835 0.239758939 0.248590797 0.259961400 0.268375313 0.325285290 0.347532262 0.470035990 0.532153774 0.587089321 0.686086178 0.707219333 0.747233979 0.885777191 0.972181370 1.011092646 1.068524545 1.088346500 1.103938622 1.153094786 1.164620050 1.238597686 1.308777876 1.373945148</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="1.4008632"
                              y3="0.47017626"
                              z3="1.13832425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.25689716"
                              y3="1.06775031"
                              z3="2.17617313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.36253158"
                              y3="-0.73227949"
                              z3="1.06434048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.71263083"
                              y3="2.61123942"
                              z3="-0.04470093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.8289471"
                              y3="0.57089731"
                              z3="-1.28532902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98484167"
                              y3="3.34274608"
                              z3="-1.17160881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.54276444"
                              y3="3.07637046"
                              z3="0.92655174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10602539"
                              y3="1.25753343"
                              z3="-2.44069252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.74818593"
                              y3="-0.51584684"
                              z3="-1.25712199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19225279"
                              y3="2.66844115"
                              z3="-2.40030925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64044959"
                              y3="1.21143349"
                              z3="-0.05288156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40566995"
                              y3="3.23411651"
                              z3="-3.31027933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34005455"
                              y3="0.51383204"
                              z3="-3.72867991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.41920934"
                              y3="0.41274303"
                              z3="-3.92869508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.90736082"
                              y3="-0.49420588"
                              z3="-3.69942594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.90176608"
                              y3="1.05476788"
                              z3="-4.57951592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.0789338"
                              y3="4.84329002"
                              z3="-1.10413265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11250848"
                              y3="5.17322965"
                              z3="-1.29466643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.44211069"
                              y3="5.31182867"
                              z3="-1.86842041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.77460145"
                              y3="5.22577286"
                              z3="-0.1197302">
                           <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 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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" 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:1.4009,.4702,1.1383;1.2569,1.0678,2.1762;1.3625,-.7323,1.0643;1.7126,2.6112,-.0447;1.8289,.5709,-1.2853;1.9848,3.3427,-1.1716;1.5428,3.0764,.9266;2.106,1.2575,-2.4407;1.7482,-.5158,-1.2571;2.1923,2.6684,-2.4003;1.6404,1.2114,-.0529;2.4057,3.2341,-3.3103;2.3401,.5138,-3.7287;3.4192,.4127,-3.9287;1.9074,-.4942,-3.6994;1.9018,1.0548,-4.5795;2.0789,4.8433,-1.1041;3.1125,5.1732,-1.2947;1.4421,5.3118,-1.8684;1.7746,5.2258,-.1197;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597393271338</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791530754252</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">0.002862367666 0.000576277067 0.010680121549 0.002891694698</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">0.001020314 0.004571847 0.005780279 0.006676353 0.007844470 0.010594056 0.012739735 0.019365224 0.021562151 0.025947124 0.032220038 0.035497493 0.036575506 0.042706332 0.055745620 0.058667069 0.063793721 0.070032280 0.082568804 0.084140361 0.100127885 0.114188180 0.114913471 0.118153868 0.131908524 0.142801998 0.160703613 0.165408865 0.171404485 0.190869957 0.195045234 0.242616466 0.249421598 0.259156880 0.267010258 0.322274866 0.347182145 0.471271461 0.533601296 0.587511546 0.686209734 0.711011547 0.746624280 0.876295673 0.971939572 1.013177895 1.075026135 1.100960190 1.117973359 1.152963486 1.229997670 1.237997524 1.296746695 1.380385488</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="1.39951733"
                              y3="0.47100449"
                              z3="1.13738312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.25111107"
                              y3="1.07220212"
                              z3="2.17269482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.36337345"
                              y3="-0.73181008"
                              z3="1.06546008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.71462161"
                              y3="2.61082452"
                              z3="-0.04472709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.82898411"
                              y3="0.57081453"
                              z3="-1.28635137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98719047"
                              y3="3.34266353"
                              z3="-1.17115221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.54582444"
                              y3="3.07518452"
                              z3="0.92712967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1060724"
                              y3="1.25766823"
                              z3="-2.4414249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.74709491"
                              y3="-0.51591666"
                              z3="-1.25871287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19370714"
                              y3="2.66879129"
                              z3="-2.40032966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64066383"
                              y3="1.21107753"
                              z3="-0.05392236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40772325"
                              y3="3.23492583"
                              z3="-3.30976264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33915292"
                              y3="0.51293862"
                              z3="-3.72914232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.41862947"
                              y3="0.4214578"
                              z3="-3.93314742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.91517621"
                              y3="-0.49983152"
                              z3="-3.69528987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.89108596"
                              y3="1.04886105"
                              z3="-4.57913417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.07934885"
                              y3="4.84303572"
                              z3="-1.10193382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11133804"
                              y3="5.17466719"
                              z3="-1.29059748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.44396819"
                              y3="5.30875426"
                              z3="-1.86838311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.77402117"
                              y3="5.22652338"
                              z3="-0.11945674">
                           <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 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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" 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:1.3995,.471,1.1374;1.2511,1.0722,2.1727;1.3634,-.7318,1.0655;1.7146,2.6108,-.0447;1.829,.5708,-1.2864;1.9872,3.3427,-1.1712;1.5458,3.0752,.9271;2.1061,1.2577,-2.4414;1.7471,-.5159,-1.2587;2.1937,2.6688,-2.4003;1.6407,1.2111,-.0539;2.4077,3.2349,-3.3098;2.3392,.5129,-3.7291;3.4186,.4215,-3.9331;1.9152,-.4998,-3.6953;1.8911,1.0489,-4.5791;2.0793,4.843,-1.1019;3.1113,5.1747,-1.2906;1.444,5.3088,-1.8684;1.774,5.2265,-.1195;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597417938576</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791487943710</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">0.001987438351 0.000479824167 0.014413393903 0.004170601298</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">0.000571250 0.004554788 0.005684290 0.006793037 0.007704157 0.009090939 0.013100486 0.019616901 0.021737095 0.026386709 0.033359779 0.035512423 0.036692737 0.040631672 0.055355101 0.058672720 0.061157119 0.066098628 0.079339670 0.084129811 0.094529886 0.110720053 0.114903389 0.118519896 0.132027016 0.137211492 0.162267739 0.166784347 0.172595103 0.189465414 0.196366059 0.243928107 0.248818834 0.259292185 0.263089157 0.336711386 0.347022748 0.470870118 0.542214582 0.588380314 0.686370749 0.700800140 0.745202812 0.895290558 0.978580129 1.015734563 1.075873997 1.100247638 1.127621410 1.145673215 1.227757537 1.253216179 1.339993465 1.381961736</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="1.39789391"
                              y3="0.47106036"
                              z3="1.13624307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.24597842"
                              y3="1.07670038"
                              z3="2.16873793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.35924924"
                              y3="-0.73206788"
                              z3="1.06639945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.71803821"
                              y3="2.61012246"
                              z3="-0.04416769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83010296"
                              y3="0.57049756"
                              z3="-1.28665782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.98938442"
                              y3="3.3424991"
                              z3="-1.17038478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55099276"
                              y3="3.07386814"
                              z3="0.9282217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10589868"
                              y3="1.25770259"
                              z3="-2.44175799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.74756784"
                              y3="-0.51624741"
                              z3="-1.2596244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19406934"
                              y3="2.66904927"
                              z3="-2.40003064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.6421239"
                              y3="1.21049131"
                              z3="-0.05439513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40783491"
                              y3="3.23561898"
                              z3="-3.30903396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33812524"
                              y3="0.51326634"
                              z3="-3.72961372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.41574572"
                              y3="0.43425614"
                              z3="-3.94110462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.92828261"
                              y3="-0.50683656"
                              z3="-3.68980374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.87667256"
                              y3="1.04159289"
                              z3="-4.57689079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.08075148"
                              y3="4.84290425"
                              z3="-1.10079342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11280612"
                              y3="5.17487967"
                              z3="-1.28391357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.44989921"
                              y3="5.30690225"
                              z3="-1.8722536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.76718729"
                              y3="5.22757651"
                              z3="-0.11997662">
                           <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 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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" 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:1.3979,.4711,1.1362;1.246,1.0767,2.1687;1.3592,-.7321,1.0664;1.718,2.6101,-.0442;1.8301,.5705,-1.2867;1.9894,3.3425,-1.1704;1.551,3.0739,.9282;2.1059,1.2577,-2.4418;1.7476,-.5162,-1.2596;2.1941,2.669,-2.4;1.6421,1.2105,-.0544;2.4078,3.2356,-3.309;2.3381,.5133,-3.7296;3.4157,.4343,-3.9411;1.9283,-.5068,-3.6898;1.8767,1.0416,-4.5769;2.0808,4.8429,-1.1008;3.1128,5.1749,-1.2839;1.4499,5.3069,-1.8723;1.7672,5.2276,-.12;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597441994989</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791451486032</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">0.004195541349 0.000628896532 0.022926380259 0.006014423916</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">0.000456215 0.004399305 0.005226115 0.006826177 0.007307220 0.008344506 0.013731479 0.017711305 0.020732906 0.026731941 0.033265953 0.035455655 0.036752813 0.041863476 0.055760159 0.058763121 0.064397965 0.065791988 0.080328006 0.084346600 0.095204660 0.111119420 0.115621681 0.123601770 0.131953223 0.140637836 0.165483601 0.171856507 0.188826245 0.195606589 0.205678423 0.244072559 0.250831316 0.265891169 0.269891136 0.335039493 0.348088954 0.475472883 0.533722588 0.598690436 0.686837107 0.691463204 0.746773121 0.887144929 0.984577887 1.018472741 1.076382601 1.099826849 1.129509011 1.160113740 1.242224055 1.255098493 1.368528859 1.602945319</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="1.39419736"
                              y3="0.47226084"
                              z3="1.13557745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.23899815"
                              y3="1.08060574"
                              z3="2.16553583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.352622"
                              y3="-0.7311406"
                              z3="1.06745768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72100088"
                              y3="2.60952401"
                              z3="-0.04441924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83275956"
                              y3="0.56996697"
                              z3="-1.28665109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99133395"
                              y3="3.34215007"
                              z3="-1.17076044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55480437"
                              y3="3.07305896"
                              z3="0.92818767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10721356"
                              y3="1.25715855"
                              z3="-2.44189679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75022152"
                              y3="-0.51677529"
                              z3="-1.25945535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.1948856"
                              y3="2.66880797"
                              z3="-2.40044155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64399202"
                              y3="1.21010084"
                              z3="-0.05469612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40787762"
                              y3="3.23535024"
                              z3="-3.30962015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33670551"
                              y3="0.51264705"
                              z3="-3.7301037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.41419436"
                              y3="0.45508484"
                              z3="-3.95516577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.94650871"
                              y3="-0.51513252"
                              z3="-3.68140925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.85374618"
                              y3="1.02947629"
                              z3="-4.57367795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.08209112"
                              y3="4.84257606"
                              z3="-1.09946062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11531067"
                              y3="5.17576154"
                              z3="-1.27402173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.45740253"
                              y3="5.30629646"
                              z3="-1.87415439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.76273917"
                              y3="5.22605835"
                              z3="-0.12162483">
                           <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 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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" 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:1.3942,.4723,1.1356;1.239,1.0806,2.1655;1.3526,-.7311,1.0675;1.721,2.6095,-.0444;1.8328,.57,-1.2867;1.9913,3.3422,-1.1708;1.5548,3.0731,.9282;2.1072,1.2572,-2.4419;1.7502,-.5168,-1.2595;2.1949,2.6688,-2.4004;1.644,1.2101,-.0547;2.4079,3.2354,-3.3096;2.3367,.5126,-3.7301;3.4142,.4551,-3.9552;1.9465,-.5151,-3.6814;1.8537,1.0295,-4.5737;2.0821,4.8426,-1.0995;3.1153,5.1758,-1.274;1.4574,5.3063,-1.8742;1.7627,5.2261,-.1216;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597471502091</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791411929159</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">0.004267173761 0.000749480437 0.031945416342 0.008673425123</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">0.000583492 0.003903623 0.004742796 0.006640018 0.007544665 0.008125135 0.013999062 0.017557109 0.020961014 0.027115708 0.033809271 0.035470937 0.036747935 0.041283671 0.055751602 0.058934768 0.063136810 0.065657828 0.080705242 0.084337685 0.094392330 0.111075692 0.115670530 0.126198784 0.131633821 0.144736092 0.164769328 0.172252479 0.189484809 0.198135282 0.204350347 0.243898766 0.250649608 0.267315912 0.272409900 0.346617784 0.355452528 0.480065366 0.557347829 0.603333547 0.686685281 0.697182819 0.751989046 0.915066758 1.008970835 1.074465633 1.076112988 1.099353772 1.133507281 1.185497672 1.242862330 1.275204373 1.385861855 1.619313727</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="1.38931573"
                              y3="0.47267122"
                              z3="1.13465773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.2306178"
                              y3="1.08427536"
                              z3="2.16210382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.34127976"
                              y3="-0.73091456"
                              z3="1.06727013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7265225"
                              y3="2.60853816"
                              z3="-0.04332265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83629324"
                              y3="0.56927761"
                              z3="-1.28610055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99494925"
                              y3="3.34160291"
                              z3="-1.16992338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56209575"
                              y3="3.07166697"
                              z3="0.92972544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.10886806"
                              y3="1.25658056"
                              z3="-2.44145097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75325987"
                              y3="-0.51741384"
                              z3="-1.25906429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19611202"
                              y3="2.66862747"
                              z3="-2.39994048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64704629"
                              y3="1.20938085"
                              z3="-0.05429493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40745323"
                              y3="3.23539965"
                              z3="-3.30930115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33497888"
                              y3="0.51275612"
                              z3="-3.73052884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.4098809"
                              y3="0.48395539"
                              z3="-3.97541344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="1.97334465"
                              y3="-0.52514749"
                              z3="-3.67067028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.82180077"
                              y3="1.01378247"
                              z3="-4.56740798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.08442159"
                              y3="4.84202054"
                              z3="-1.09827076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11929898"
                              y3="5.17529146"
                              z3="-1.26017278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.46992504"
                              y3="5.3041581"
                              z3="-1.88368318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.75114053"
                              y3="5.22732741"
                              z3="-0.12501181">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3893,.4727,1.1347;1.2306,1.0843,2.1621;1.3413,-.7309,1.0673;1.7265,2.6085,-.0433;1.8363,.5693,-1.2861;1.9949,3.3416,-1.1699;1.5621,3.0717,.9297;2.1089,1.2566,-2.4415;1.7533,-.5174,-1.2591;2.1961,2.6686,-2.3999;1.647,1.2094,-.0543;2.4075,3.2354,-3.3093;2.335,.5128,-3.7305;3.4099,.484,-3.9754;1.9733,-.5251,-3.6707;1.8218,1.0138,-4.5674;2.0844,4.842,-1.0983;3.1193,5.1753,-1.2602;1.4699,5.3042,-1.8837;1.7511,5.2273,-.125;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597505913564</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791365949362</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">0.002577582194 0.000812433696 0.041934267329 0.012511689856</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">0.000856938 0.003134483 0.004997416 0.006476625 0.007647570 0.008103407 0.014035228 0.017339402 0.021570781 0.027190595 0.033792903 0.035483651 0.036771132 0.041511469 0.055809414 0.058683454 0.063517964 0.065564777 0.080066119 0.084380092 0.094156711 0.110531105 0.116642752 0.130737053 0.141285155 0.143565819 0.165256080 0.173223311 0.190517879 0.200101774 0.204244169 0.243870612 0.254499965 0.266141265 0.271655842 0.345737929 0.351418627 0.483479569 0.535839281 0.614754335 0.676754184 0.687311303 0.756755827 0.920104822 1.004650766 1.070151129 1.077113278 1.097307728 1.150150486 1.166635410 1.208315554 1.250457874 1.370557820 1.471859914</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="1.38033"
                              y3="0.47423071"
                              z3="1.13316216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.2170259"
                              y3="1.09009658"
                              z3="2.15699286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.31789484"
                              y3="-0.72933272"
                              z3="1.06614336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73547479"
                              y3="2.60732193"
                              z3="-0.04250909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84395704"
                              y3="0.56815066"
                              z3="-1.28485209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99797101"
                              y3="3.3409216"
                              z3="-1.17027917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57500768"
                              y3="3.07028797"
                              z3="0.93122153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11049753"
                              y3="1.25563115"
                              z3="-2.44132251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.76387621"
                              y3="-0.51869817"
                              z3="-1.25696406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19341909"
                              y3="2.66829843"
                              z3="-2.40102067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65289872"
                              y3="1.20856368"
                              z3="-0.05370461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.3991893"
                              y3="3.23513049"
                              z3="-3.31158941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33293732"
                              y3="0.51289249"
                              z3="-3.7313254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.40155005"
                              y3="0.52558699"
                              z3="-4.00293807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.01527892"
                              y3="-0.54064095"
                              z3="-3.65731205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.78059281"
                              y3="0.9885968"
                              z3="-4.55644392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.08764377"
                              y3="4.84152739"
                              z3="-1.09688527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.12620085"
                              y3="5.17575584"
                              z3="-1.24244758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.48495884"
                              y3="5.30563495"
                              z3="-1.88984419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.74190016"
                              y3="5.22388055"
                              z3="-0.12888217">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3803,.4742,1.1332;1.217,1.0901,2.157;1.3179,-.7293,1.0661;1.7355,2.6073,-.0425;1.844,.5682,-1.2849;1.998,3.3409,-1.1703;1.575,3.0703,.9312;2.1105,1.2556,-2.4413;1.7639,-.5187,-1.257;2.1934,2.6683,-2.401;1.6529,1.2086,-.0537;2.3992,3.2351,-3.3116;2.3329,.5129,-3.7313;3.4016,.5256,-4.0029;2.0153,-.5406,-3.6573;1.7806,.9886,-4.5564;2.0876,4.8415,-1.0969;3.1262,5.1758,-1.2424;1.485,5.3056,-1.8898;1.7419,5.2239,-.1289;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597539253088</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791322651221</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">0.003424438263 0.001116340222 0.029802382096 0.007837806509</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">0.000876748 0.003191025 0.005166423 0.006823771 0.007756849 0.008185600 0.013808018 0.017531713 0.021939670 0.027193157 0.033890986 0.035483307 0.036770956 0.041545674 0.055782814 0.059183651 0.063649677 0.065507128 0.079878505 0.084373791 0.096571699 0.110165079 0.118877390 0.130669606 0.140297950 0.159730981 0.167658616 0.176317362 0.190396717 0.196702374 0.207459660 0.244271093 0.255255427 0.263496944 0.270572320 0.332691221 0.347878486 0.477456905 0.499292531 0.603038570 0.667664511 0.688342373 0.752896582 0.905300667 1.004819886 1.071421555 1.096406635 1.114338317 1.148974452 1.189141310 1.238841652 1.273410040 1.366656992 1.453992659</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="1.37530212"
                              y3="0.47416411"
                              z3="1.13248152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.21072425"
                              y3="1.08829792"
                              z3="2.15676628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.30609631"
                              y3="-0.72885549"
                              z3="1.06293698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73892813"
                              y3="2.60719642"
                              z3="-0.04162704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84949303"
                              y3="0.56783539"
                              z3="-1.28340243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00164647"
                              y3="3.34066585"
                              z3="-1.16969831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57702369"
                              y3="3.07049057"
                              z3="0.93169297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11595976"
                              y3="1.25508851"
                              z3="-2.43975715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.77022489"
                              y3="-0.51905133"
                              z3="-1.2552591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19765049"
                              y3="2.66804449"
                              z3="-2.39998206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65536099"
                              y3="1.20848758"
                              z3="-0.0527086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.40238625"
                              y3="3.23462826"
                              z3="-3.31099688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33145488"
                              y3="0.51276818"
                              z3="-3.7312852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.39390159"
                              y3="0.5487309"
                              z3="-4.024836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.03623659"
                              y3="-0.5432013"
                              z3="-3.64605958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.75079043"
                              y3="0.97211085"
                              z3="-4.54987548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.08967444"
                              y3="4.84135113"
                              z3="-1.09724072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.13012027"
                              y3="5.17554452"
                              z3="-1.23152115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.4947278"
                              y3="5.30395055"
                              z3="-1.89789649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.73090246"
                              y3="5.22558926"
                              z3="-0.13253189">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3753,.4742,1.1325;1.2107,1.0883,2.1568;1.3061,-.7289,1.0629;1.7389,2.6072,-.0416;1.8495,.5678,-1.2834;2.0016,3.3407,-1.1697;1.577,3.0705,.9317;2.116,1.2551,-2.4398;1.7702,-.5191,-1.2553;2.1977,2.668,-2.4;1.6554,1.2085,-.0527;2.4024,3.2346,-3.311;2.3315,.5128,-3.7313;3.3939,.5487,-4.0248;2.0362,-.5432,-3.6461;1.7508,.9721,-4.5499;2.0897,4.8414,-1.0972;3.1301,5.1755,-1.2315;1.4947,5.304,-1.8979;1.7309,5.2256,-.1325;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597564840095</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791304870285</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">0.002193704044 0.000874010582 0.011177151255 0.003211633877</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">0.001049841 0.003182877 0.005478423 0.007034446 0.007631474 0.008375844 0.013301450 0.017645964 0.022785956 0.026916303 0.034363668 0.035548049 0.036830340 0.041552794 0.055755013 0.059747863 0.063269960 0.066085022 0.078890840 0.084336540 0.096400901 0.104746711 0.116178749 0.123378821 0.135513916 0.154823985 0.167091966 0.177073966 0.187887014 0.191958045 0.219280897 0.236582424 0.244842523 0.263270258 0.269039518 0.300167739 0.347791316 0.432118237 0.491478582 0.590030817 0.664501320 0.688759539 0.738387601 0.882924567 1.004255350 1.072100941 1.096721364 1.114480962 1.148184865 1.208981343 1.245890173 1.327065658 1.371886892 1.503368705</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="1.37207337"
                              y3="0.47371801"
                              z3="1.13304359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.20917364"
                              y3="1.08454836"
                              z3="2.15947464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.29935214"
                              y3="-0.72897972"
                              z3="1.05999265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73946299"
                              y3="2.60723455"
                              z3="-0.04030122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.8505547"
                              y3="0.56732841"
                              z3="-1.28173004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00149647"
                              y3="3.34026616"
                              z3="-1.16907033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57827668"
                              y3="3.07097342"
                              z3="0.93296794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11604135"
                              y3="1.25426846"
                              z3="-2.43844018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.7735437"
                              y3="-0.51968915"
                              z3="-1.25261414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19595341"
                              y3="2.66726281"
                              z3="-2.39923353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65490154"
                              y3="1.20853348"
                              z3="-0.05112259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.39903157"
                              y3="3.23352972"
                              z3="-3.31090137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33208968"
                              y3="0.51351655"
                              z3="-3.7305783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.3893412"
                              y3="0.55801704"
                              z3="-4.0314483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.04741374"
                              y3="-0.540072"
                              z3="-3.64985769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.74765297"
                              y3="0.96778125"
                              z3="-4.54075365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.0915881"
                              y3="4.84103927"
                              z3="-1.09902478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.13082826"
                              y3="5.17282336"
                              z3="-1.23672122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.4952547"
                              y3="5.30485803"
                              z3="-1.89965299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.73457463"
                              y3="5.22687835"
                              z3="-0.13482883">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3721,.4737,1.133;1.2092,1.0845,2.1595;1.2994,-.729,1.06;1.7395,2.6072,-.0403;1.8506,.5673,-1.2817;2.0015,3.3403,-1.1691;1.5783,3.071,.933;2.116,1.2543,-2.4384;1.7735,-.5197,-1.2526;2.196,2.6673,-2.3992;1.6549,1.2085,-.0511;2.399,3.2335,-3.3109;2.3321,.5135,-3.7306;3.3893,.558,-4.0314;2.0474,-.5401,-3.6499;1.7477,.9678,-4.5408;2.0916,4.841,-1.099;3.1308,5.1728,-1.2367;1.4953,5.3049,-1.8997;1.7346,5.2269,-.1348;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597568841300</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791311049214</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">0.004476058270 0.001181845608 0.014437178925 0.004632017923</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">0.000361509 0.003662163 0.005550915 0.006989504 0.007799540 0.008394892 0.013718157 0.017646124 0.022520073 0.026512345 0.034376934 0.035538471 0.036749938 0.041203077 0.055749032 0.059814211 0.061378011 0.065934894 0.080766565 0.084400884 0.095466618 0.110727336 0.121040606 0.132653526 0.147052591 0.156158280 0.170981954 0.184152857 0.190335046 0.199740777 0.224330776 0.244618751 0.260759299 0.268832880 0.276681188 0.306492499 0.347830031 0.479853094 0.505760049 0.604872732 0.673682311 0.689783290 0.734318560 0.875501411 1.004023500 1.072912046 1.096557581 1.110019811 1.162849561 1.245187514 1.247033377 1.331676005 1.376246622 1.569112259</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="1.37302176"
                              y3="0.4735775"
                              z3="1.1339231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.21306884"
                              y3="1.08031231"
                              z3="2.16331349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.3036888"
                              y3="-0.7286841"
                              z3="1.05893076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73426967"
                              y3="2.6082246"
                              z3="-0.04129771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84718576"
                              y3="0.56762793"
                              z3="-1.28181652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99969613"
                              y3="3.34043764"
                              z3="-1.1701051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.57083321"
                              y3="3.07284866"
                              z3="0.9312487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11541464"
                              y3="1.25383697"
                              z3="-2.43808019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.77020139"
                              y3="-0.51937433"
                              z3="-1.25208156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19651245"
                              y3="2.66682304"
                              z3="-2.39944877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.65109083"
                              y3="1.20941717"
                              z3="-0.05114064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.401421"
                              y3="3.23229806"
                              z3="-3.31137597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33208597"
                              y3="0.51394941"
                              z3="-3.73064802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38928914"
                              y3="0.57245422"
                              z3="-4.04001186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.06076475"
                              y3="-0.54579099"
                              z3="-3.64383043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.73327765"
                              y3="0.96071441"
                              z3="-4.53901551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.09392259"
                              y3="4.8409588"
                              z3="-1.09995301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.13711855"
                              y3="5.1691891"
                              z3="-1.22796862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.50522842"
                              y3="5.30795615"
                              z3="-1.90390936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.7305133"
                              y3="5.22705979"
                              z3="-0.13753312">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.373,.4736,1.1339;1.2131,1.0803,2.1633;1.3037,-.7287,1.0589;1.7343,2.6082,-.0413;1.8472,.5676,-1.2818;1.9997,3.3404,-1.1701;1.5708,3.0728,.9312;2.1154,1.2538,-2.4381;1.7702,-.5194,-1.2521;2.1965,2.6668,-2.3994;1.6511,1.2094,-.0511;2.4014,3.2323,-3.3114;2.3321,.5139,-3.7306;3.3893,.5725,-4.04;2.0608,-.5458,-3.6438;1.7333,.9607,-4.539;2.0939,4.841,-1.1;3.1371,5.1692,-1.228;1.5052,5.308,-1.9039;1.7305,5.2271,-.1375;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597598974617</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791315940343</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">0.003132664976 0.000611082856 0.025428891609 0.006681570203</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">0.000695109 0.004083049 0.005651445 0.006990180 0.008017426 0.008521563 0.013747636 0.019586984 0.020813100 0.025975356 0.034993583 0.035798763 0.036323463 0.041011786 0.055964769 0.057390026 0.061095804 0.065938847 0.080418046 0.084439121 0.095263667 0.110961593 0.125478702 0.133007613 0.146590276 0.158439219 0.172575854 0.182640674 0.190749148 0.197992270 0.220115438 0.244373595 0.255607748 0.267921922 0.286528480 0.307480596 0.347893443 0.484019188 0.510569745 0.616698043 0.674331211 0.689137168 0.729372095 0.867647569 1.004726482 1.073595459 1.097053302 1.113154357 1.159137227 1.230090901 1.250943665 1.309759240 1.376704823 1.493256863</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="1.37074966"
                              y3="0.47327043"
                              z3="1.13314105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.21260004"
                              y3="1.07802148"
                              z3="2.1641878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.30094252"
                              y3="-0.72873824"
                              z3="1.05683866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.73133605"
                              y3="2.60894925"
                              z3="-0.04214073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84616834"
                              y3="0.56823629"
                              z3="-1.28209161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99926269"
                              y3="3.34081137"
                              z3="-1.17080972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56645456"
                              y3="3.07395683"
                              z3="0.92993385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1164412"
                              y3="1.2540798"
                              z3="-2.43794966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.76982826"
                              y3="-0.51878619"
                              z3="-1.25215501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.19779942"
                              y3="2.66713601"
                              z3="-2.3996712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64798304"
                              y3="1.21011049"
                              z3="-0.05171556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.4050763"
                              y3="3.232154"
                              z3="-3.31134148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33221059"
                              y3="0.51380071"
                              z3="-3.73027429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.38244116"
                              y3="0.59530493"
                              z3="-4.05375832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.08619364"
                              y3="-0.55250591"
                              z3="-3.63462726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.71021578"
                              y3="0.94201881"
                              z3="-4.53311167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.09694025"
                              y3="4.84123981"
                              z3="-1.0996973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.14201167"
                              y3="5.16735147"
                              z3="-1.22189202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.51260735"
                              y3="5.31115985"
                              z3="-1.90471332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.73134228"
                              y3="5.22626517"
                              z3="-0.13895256">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3707,.4733,1.1331;1.2126,1.078,2.1642;1.3009,-.7287,1.0568;1.7313,2.6089,-.0421;1.8462,.5682,-1.2821;1.9993,3.3408,-1.1708;1.5665,3.074,.9299;2.1164,1.2541,-2.4379;1.7698,-.5188,-1.2522;2.1978,2.6671,-2.3997;1.648,1.2101,-.0517;2.4051,3.2322,-3.3113;2.3322,.5138,-3.7303;3.3824,.5953,-4.0538;2.0862,-.5525,-3.6346;1.7102,.942,-4.5331;2.0969,4.8412,-1.0997;3.142,5.1674,-1.2219;1.5126,5.3112,-1.9047;1.7313,5.2263,-.139;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597619775414</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791301941397</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">0.001880730712 0.000525451938 0.036311548351 0.009639494679</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">0.000528269 0.003468509 0.005828542 0.007015849 0.008022760 0.008788715 0.013689950 0.016336355 0.020805035 0.025717362 0.033540114 0.035600929 0.036293090 0.041886334 0.055278875 0.057120760 0.061345940 0.065804747 0.080278022 0.084466034 0.095363684 0.110787559 0.125458692 0.138425594 0.150173479 0.165830048 0.181323913 0.184722101 0.193215705 0.197855050 0.213628002 0.244970109 0.253147624 0.269808279 0.292652382 0.327885065 0.347873310 0.488104217 0.528081194 0.628855264 0.683620013 0.692394568 0.728398695 0.866453856 1.004592725 1.073571978 1.096700468 1.102501053 1.158625870 1.238121612 1.297803969 1.345727988 1.415268758 1.501742161</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="1.3677318"
                              y3="0.47370822"
                              z3="1.13252112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.21059389"
                              y3="1.07857053"
                              z3="2.16389335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.30156878"
                              y3="-0.72869967"
                              z3="1.05740589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72745119"
                              y3="2.60934045"
                              z3="-0.04322915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84224742"
                              y3="0.5685077"
                              z3="-1.28307024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00076005"
                              y3="3.34082614"
                              z3="-1.17093424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.56090274"
                              y3="3.07435603"
                              z3="0.92851873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11694285"
                              y3="1.25385334"
                              z3="-2.43801989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.7640985"
                              y3="-0.51841608"
                              z3="-1.25357877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20191291"
                              y3="2.66704091"
                              z3="-2.39916201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.64246104"
                              y3="1.21056144"
                              z3="-0.05321075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.4149294"
                              y3="3.23167613"
                              z3="-3.3096663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33110058"
                              y3="0.51363833"
                              z3="-3.73061414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.37326903"
                              y3="0.63064926"
                              z3="-4.07584366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.12250519"
                              y3="-0.56265351"
                              z3="-3.62345377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.6786074"
                              y3="0.91647333"
                              z3="-4.52300321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.10119015"
                              y3="4.8409947"
                              z3="-1.09856541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.14746292"
                              y3="5.16545017"
                              z3="-1.21456412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.52118651"
                              y3="5.31106219"
                              z3="-1.9063486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.7316825"
                              y3="5.22689674"
                              z3="-0.13987519">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3677,.4737,1.1325;1.2106,1.0786,2.1639;1.3016,-.7287,1.0574;1.7275,2.6093,-.0432;1.8422,.5685,-1.2831;2.0008,3.3408,-1.1709;1.5609,3.0744,.9285;2.1169,1.2539,-2.438;1.7641,-.5184,-1.2536;2.2019,2.667,-2.3992;1.6425,1.2106,-.0532;2.4149,3.2317,-3.3097;2.3311,.5136,-3.7306;3.3733,.6306,-4.0758;2.1225,-.5627,-3.6235;1.6786,.9165,-4.523;2.1012,4.841,-1.0986;3.1475,5.1655,-1.2146;1.5212,5.3111,-1.9063;1.7317,5.2269,-.1399;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597634884912</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791263188319</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">0.004402718024 0.000967286030 0.013760134359 0.004048210996</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">0.001141091 0.002795615 0.005774265 0.007016119 0.007973308 0.008759118 0.011236887 0.015455785 0.020848478 0.025558737 0.032787774 0.035565219 0.036307498 0.041614009 0.055017485 0.057090166 0.061430597 0.065054725 0.080582255 0.084618193 0.095370003 0.110869187 0.125530683 0.145488672 0.150169865 0.167066305 0.184116126 0.189492104 0.195274444 0.207367714 0.212100272 0.245131968 0.251000124 0.270088092 0.289251817 0.335420697 0.348045043 0.486388649 0.547716904 0.636199217 0.681520211 0.698860184 0.735846561 0.874217177 1.004501822 1.076393494 1.097661726 1.120936088 1.159103284 1.238639575 1.328810782 1.337807618 1.399069836 1.506952481</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="1.37002251"
                              y3="0.47402189"
                              z3="1.13228643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.21328365"
                              y3="1.07985021"
                              z3="2.16369749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.31532892"
                              y3="-0.72866361"
                              z3="1.06029445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72051059"
                              y3="2.6100767"
                              z3="-0.04517563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83559104"
                              y3="0.56921629"
                              z3="-1.28509633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="1.99936839"
                              y3="3.34120513"
                              z3="-1.17152431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55189827"
                              y3="3.07500046"
                              z3="0.92630004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11531692"
                              y3="1.25430011"
                              z3="-2.43911724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75476457"
                              y3="-0.51756871"
                              z3="-1.25629507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20449849"
                              y3="2.66720889"
                              z3="-2.39931976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63618477"
                              y3="1.21119841"
                              z3="-0.05533008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.42398605"
                              y3="3.23167014"
                              z3="-3.30839294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33244673"
                              y3="0.51333168"
                              z3="-3.73086633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.37069654"
                              y3="0.62981221"
                              z3="-4.07328763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.1262273"
                              y3="-0.56305398"
                              z3="-3.62399717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.68164964"
                              y3="0.9121514"
                              z3="-4.52279567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.10193028"
                              y3="4.8410667"
                              z3="-1.09746901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.14735272"
                              y3="5.16543179"
                              z3="-1.22132751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.51523531"
                              y3="5.31189591"
                              z3="-1.89787178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.74231215"
                              y3="5.22568474"
                              z3="-0.13551231">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.37,.474,1.1323;1.2133,1.0799,2.1637;1.3153,-.7287,1.0603;1.7205,2.6101,-.0452;1.8356,.5692,-1.2851;1.9994,3.3412,-1.1715;1.5519,3.075,.9263;2.1153,1.2543,-2.4391;1.7548,-.5176,-1.2563;2.2045,2.6672,-2.3993;1.6362,1.2112,-.0553;2.424,3.2317,-3.3084;2.3324,.5133,-3.7309;3.3707,.6298,-4.0733;2.1262,-.5631,-3.624;1.6816,.9122,-4.5228;2.1019,4.8411,-1.0975;3.1474,5.1654,-1.2213;1.5152,5.3119,-1.8979;1.7423,5.2257,-.1355;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597647616716</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791237772486</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">0.006582139649 0.000991693907 0.021053360998 0.005839652369</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">0.000724613 0.003719175 0.005840640 0.006941387 0.007985230 0.008956239 0.010808131 0.015601574 0.020918231 0.025591805 0.033557090 0.035564513 0.036466280 0.041448181 0.055882412 0.058651803 0.061472694 0.065443562 0.081326608 0.084702803 0.095372253 0.110954947 0.125493447 0.147252653 0.156620253 0.166628371 0.187038388 0.189534996 0.199290612 0.210924253 0.229179276 0.247273871 0.265513732 0.275967733 0.286771661 0.333199045 0.348395287 0.487240953 0.543092625 0.633711712 0.677765489 0.699069880 0.712610266 0.872413082 1.006521129 1.079287944 1.098834165 1.126379513 1.181496076 1.239168270 1.322564390 1.377335902 1.395835328 1.779045763</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="1.3662539"
                              y3="0.47401199"
                              z3="1.13129082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.20527145"
                              y3="1.08245691"
                              z3="2.16059317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.31305502"
                              y3="-0.72888678"
                              z3="1.06108383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72098613"
                              y3="2.60962851"
                              z3="-0.04484465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83684164"
                              y3="0.56871097"
                              z3="-1.28468124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.0012224"
                              y3="3.34080143"
                              z3="-1.17067313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55176485"
                              y3="3.07445802"
                              z3="0.9265268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.11713008"
                              y3="1.25378807"
                              z3="-2.43848897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.755291"
                              y3="-0.51802608"
                              z3="-1.25618663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.20714381"
                              y3="2.66678601"
                              z3="-2.39827452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63588234"
                              y3="1.2107631"
                              z3="-0.05537395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.42842033"
                              y3="3.23122625"
                              z3="-3.30682406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33203135"
                              y3="0.51326029"
                              z3="-3.73072289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.36417061"
                              y3="0.65016999"
                              z3="-4.08891224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.14728067"
                              y3="-0.56602546"
                              z3="-3.61853085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.66077846"
                              y3="0.89816253"
                              z3="-4.51494489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.10435913"
                              y3="4.84068336"
                              z3="-1.09659986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.14852187"
                              y3="5.1642675"
                              z3="-1.22094032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.51889498"
                              y3="5.31140829"
                              z3="-1.89891743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.7433048"
                              y3="5.22619145"
                              z3="-0.13537933">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3663,.474,1.1313;1.2053,1.0825,2.1606;1.3131,-.7289,1.0611;1.721,2.6096,-.0448;1.8368,.5687,-1.2847;2.0012,3.3408,-1.1707;1.5518,3.0745,.9265;2.1171,1.2538,-2.4385;1.7553,-.518,-1.2562;2.2071,2.6668,-2.3983;1.6359,1.2108,-.0554;2.4284,3.2312,-3.3068;2.332,.5133,-3.7307;3.3642,.6502,-4.0889;2.1473,-.566,-3.6185;1.6608,.8982,-4.5149;2.1044,4.8407,-1.0966;3.1485,5.1643,-1.2209;1.5189,5.3114,-1.8989;1.7433,5.2262,-.1354;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597665241723</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791210187299</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">0.003132573275 0.000733025977 0.024454140427 0.007414632512</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">0.000811367 0.003761686 0.005919350 0.006331686 0.007983647 0.008909731 0.010754701 0.015473573 0.020901420 0.025592870 0.033573371 0.035529580 0.036534223 0.041577096 0.055808459 0.059611699 0.060962222 0.065657053 0.080967040 0.084695103 0.095621153 0.110920039 0.124735577 0.134996890 0.160347806 0.165221412 0.175682643 0.189568148 0.197131578 0.211600408 0.224543534 0.241071197 0.263189857 0.271971186 0.289303439 0.310729192 0.350736457 0.487682781 0.517244830 0.613700920 0.664420265 0.692163903 0.704982861 0.880402132 1.006417818 1.081288025 1.098212828 1.148289438 1.191158827 1.241970863 1.326711532 1.385716940 1.423405446 1.511828946</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="1.3599732"
                              y3="0.47475809"
                              z3="1.12996456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.19204479"
                              y3="1.08593464"
                              z3="2.15635476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.3092501"
                              y3="-0.72830567"
                              z3="1.06222954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72313802"
                              y3="2.60887603"
                              z3="-0.04448953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83999175"
                              y3="0.56812991"
                              z3="-1.28436367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00588651"
                              y3="3.3403067"
                              z3="-1.16933837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.552098"
                              y3="3.0736499"
                              z3="0.92656859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12148634"
                              y3="1.25339745"
                              z3="-2.43769621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75646805"
                              y3="-0.51848282"
                              z3="-1.25654644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21340089"
                              y3="2.66631602"
                              z3="-2.3968034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63718322"
                              y3="1.21023585"
                              z3="-0.05543386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43624244"
                              y3="3.23075528"
                              z3="-3.30489258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33053984"
                              y3="0.51297716"
                              z3="-3.73110154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.3523702"
                              y3="0.67364975"
                              z3="-4.10969063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.17173481"
                              y3="-0.56730758"
                              z3="-3.61200658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.63716568"
                              y3="0.87867403"
                              z3="-4.50443922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.10654554"
                              y3="4.8400646"
                              z3="-1.09514074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.14922457"
                              y3="5.16486316"
                              z3="-1.22448459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.51796871"
                              y3="5.30846042"
                              z3="-1.89743376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.74589219"
                              y3="5.22688342"
                              z3="-0.13205669">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.36,.4748,1.13;1.192,1.0859,2.1564;1.3093,-.7283,1.0622;1.7231,2.6089,-.0445;1.84,.5681,-1.2844;2.0059,3.3403,-1.1693;1.5521,3.0736,.9266;2.1215,1.2534,-2.4377;1.7565,-.5185,-1.2565;2.2134,2.6663,-2.3968;1.6372,1.2102,-.0554;2.4362,3.2308,-3.3049;2.3305,.513,-3.7311;3.3524,.6736,-4.1097;2.1717,-.5673,-3.612;1.6372,.8787,-4.5044;2.1065,4.8401,-1.0951;3.1492,5.1649,-1.2245;1.518,5.3085,-1.8974;1.7459,5.2269,-.1321;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597683405967</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791170927903</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">0.001888869194 0.000446153692 0.029046655254 0.006993990296</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">0.000611151 0.003588573 0.006018871 0.006665261 0.007986705 0.008774650 0.010620758 0.015168574 0.021178035 0.025915770 0.033675443 0.035587842 0.036539659 0.041713425 0.055074836 0.059582034 0.062319041 0.065610612 0.080598296 0.084766131 0.096198196 0.110791235 0.125802510 0.132881187 0.160449614 0.168712501 0.182484193 0.189759891 0.199020063 0.218116643 0.232848083 0.239326733 0.261776659 0.271290069 0.291350299 0.298647471 0.349657396 0.487647465 0.496814846 0.610562222 0.660371325 0.689899408 0.702901867 0.879351486 1.006371969 1.081425022 1.097882944 1.145396726 1.190249161 1.240037425 1.340103727 1.402467492 1.427949742 1.549152162</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="1.35414931"
                              y3="0.47516076"
                              z3="1.12953716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.18336391"
                              y3="1.08649384"
                              z3="2.1553616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.30028296"
                              y3="-0.72739071"
                              z3="1.06170733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72430575"
                              y3="2.60851528"
                              z3="-0.04397208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84187054"
                              y3="0.56747593"
                              z3="-1.28345498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00725571"
                              y3="3.33975779"
                              z3="-1.16890835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55317847"
                              y3="3.07343966"
                              z3="0.92709616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12306278"
                              y3="1.25265507"
                              z3="-2.43691209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75894165"
                              y3="-0.51909599"
                              z3="-1.25497962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21445694"
                              y3="2.66550583"
                              z3="-2.39629179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63760667"
                              y3="1.20992222"
                              z3="-0.05478469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43673345"
                              y3="3.22976761"
                              z3="-3.30470381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33136192"
                              y3="0.51389394"
                              z3="-3.7311661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.34326259"
                              y3="0.69762987"
                              z3="-4.12652868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.20078146"
                              y3="-0.57056968"
                              z3="-3.60841541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.61620274"
                              y3="0.86275507"
                              z3="-4.49358562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.1090293"
                              y3="4.83948137"
                              z3="-1.09534668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.15172754"
                              y3="5.16282141"
                              z3="-1.22930574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.51830941"
                              y3="5.30931668"
                              z3="-1.8950748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.75272173"
                              y3="5.2263004"
                              z3="-0.13107214">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3541,.4752,1.1295;1.1834,1.0865,2.1554;1.3003,-.7274,1.0617;1.7243,2.6085,-.044;1.8419,.5675,-1.2835;2.0073,3.3398,-1.1689;1.5532,3.0734,.9271;2.1231,1.2527,-2.4369;1.7589,-.5191,-1.255;2.2145,2.6655,-2.3963;1.6376,1.2099,-.0548;2.4367,3.2298,-3.3047;2.3314,.5139,-3.7312;3.3433,.6976,-4.1265;2.2008,-.5706,-3.6084;1.6162,.8628,-4.4936;2.109,4.8395,-1.0953;3.1517,5.1628,-1.2293;1.5183,5.3093,-1.8951;1.7527,5.2263,-.1311;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597694411861</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791162855271</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">0.001733214596 0.000514807018 0.043934557073 0.010087258054</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">0.000142782 0.000737324 0.002833288 0.003938992 0.005098101 0.007079236 0.007773974 0.009907386 0.019287760 0.024015742 0.030752751 0.037037974 0.038072446 0.040589944 0.041708356 0.060458173 0.063120486 0.064260200 0.078121701 0.078700151 0.082353670 0.093926622 0.104254588 0.105383378 0.107661391 0.111164099 0.111504951 0.118156897 0.155428479 0.179928564 0.190356809 0.195690264 0.219429975 0.250329139 0.278369244 0.283451466 0.313539436 0.470488621 0.519584139 0.533356254 0.668143779 0.710058754 0.732217825 0.819913457 0.834587546 0.844858430 0.864006909 0.882350464 0.961188951 0.967900302 1.057477323 1.072014824 1.171565374 1.308097262</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="1.34832956"
                              y3="0.47496057"
                              z3="1.12864055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.17987939"
                              y3="1.08383099"
                              z3="2.15619887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.2862037"
                              y3="-0.72752933"
                              z3="1.05673616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72399636"
                              y3="2.60884207"
                              z3="-0.04341074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84096552"
                              y3="0.56787587"
                              z3="-1.28326496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.00773115"
                              y3="3.33985364"
                              z3="-1.16825772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55285733"
                              y3="3.07384482"
                              z3="0.92761959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12436184"
                              y3="1.25307055"
                              z3="-2.43632956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75891807"
                              y3="-0.51880202"
                              z3="-1.25489217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21519008"
                              y3="2.66573672"
                              z3="-2.39582388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63483235"
                              y3="1.21027312"
                              z3="-0.05478505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.43917667"
                              y3="3.23004514"
                              z3="-3.30387127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.33541059"
                              y3="0.51395709"
                              z3="-3.73002867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.34564383"
                              y3="0.70253045"
                              z3="-4.12463059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.21205185"
                              y3="-0.57046762"
                              z3="-3.60539262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.62009146"
                              y3="0.85671204"
                              z3="-4.49322813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.10932975"
                              y3="4.83964233"
                              z3="-1.09612497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.14687473"
                              y3="5.16611456"
                              z3="-1.2732403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.4840218"
                              y3="5.30993481"
                              z3="-1.87090315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.7927388"
                              y3="5.22341056"
                              z3="-0.11581173">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3483,.475,1.1286;1.1799,1.0838,2.1562;1.2862,-.7275,1.0567;1.724,2.6088,-.0434;1.841,.5679,-1.2833;2.0077,3.3399,-1.1683;1.5529,3.0738,.9276;2.1244,1.2531,-2.4363;1.7589,-.5188,-1.2549;2.2152,2.6657,-2.3958;1.6348,1.2103,-.0548;2.4392,3.23,-3.3039;2.3354,.514,-3.73;3.3456,.7025,-4.1246;2.2121,-.5705,-3.6054;1.6201,.8567,-4.4932;2.1093,4.8396,-1.0961;3.1469,5.1661,-1.2732;1.484,5.3099,-1.8709;1.7927,5.2234,-.1158;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597733908883</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791143023196</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">0.001142005784 0.000276929943 0.063540401119 0.014550708747</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">0.000331432 0.000725458 0.002811674 0.003880081 0.004985336 0.007078629 0.007667666 0.009548729 0.019188295 0.023998423 0.030688843 0.037042711 0.038072627 0.040275249 0.041565477 0.060458377 0.062866818 0.064092138 0.077856304 0.078599388 0.082337751 0.093376301 0.102625390 0.105047256 0.107646625 0.110663928 0.111446612 0.117380942 0.156513535 0.180391430 0.188082742 0.195319825 0.217034632 0.249885066 0.278336419 0.279770272 0.325183152 0.471220956 0.510849785 0.549464366 0.665884096 0.708041205 0.748851474 0.817419970 0.828472880 0.839973445 0.864202671 0.880118070 0.961174160 0.968194360 1.057441244 1.071858024 1.171909957 1.308139850</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="1.3381483"
                              y3="0.47538319"
                              z3="1.12658337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.16731838"
                              y3="1.08487965"
                              z3="2.15340351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.27350136"
                              y3="-0.72674044"
                              z3="1.05471819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72519663"
                              y3="2.60857919"
                              z3="-0.04277551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84027273"
                              y3="0.56787115"
                              z3="-1.28334913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.01143195"
                              y3="3.3395245"
                              z3="-1.16671478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55445982"
                              y3="3.0732368"
                              z3="0.92849445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12738277"
                              y3="1.25305502"
                              z3="-2.43562105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75659982"
                              y3="-0.51867256"
                              z3="-1.25545006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21977739"
                              y3="2.6654515"
                              z3="-2.39451122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63186334"
                              y3="1.21023475"
                              z3="-0.05529747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44696374"
                              y3="3.22986756"
                              z3="-3.30168125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34155192"
                              y3="0.51384486"
                              z3="-3.72873076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.35067034"
                              y3="0.70771215"
                              z3="-4.12472928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.22375686"
                              y3="-0.57138621"
                              z3="-3.60315334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.62299779"
                              y3="0.85239534"
                              z3="-4.49156727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.10954964"
                              y3="4.83944565"
                              z3="-1.09607113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.13506068"
                              y3="5.17210791"
                              z3="-1.3367807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.43323256"
                              y3="5.30798452"
                              z3="-1.8327187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.84886882"
                              y3="5.21906182"
                              z3="-0.09484819">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3381,.4754,1.1266;1.1673,1.0849,2.1534;1.2735,-.7267,1.0547;1.7252,2.6086,-.0428;1.8403,.5679,-1.2833;2.0114,3.3395,-1.1667;1.5545,3.0732,.9285;2.1274,1.2531,-2.4356;1.7566,-.5187,-1.2555;2.2198,2.6655,-2.3945;1.6319,1.2102,-.0553;2.447,3.2299,-3.3017;2.3416,.5138,-3.7287;3.3507,.7077,-4.1247;2.2238,-.5714,-3.6032;1.623,.8524,-4.4916;2.1095,4.8394,-1.0961;3.1351,5.1721,-1.3368;1.4332,5.308,-1.8327;1.8489,5.2191,-.0948;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597741946335</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791096437670</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">0.004399237156 0.001208567403 0.015576863681 0.004888417060</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">0.000672878 0.001346694 0.002803034 0.003856467 0.004986851 0.007077657 0.007665529 0.009545047 0.019192717 0.024001172 0.030691307 0.037049657 0.038073893 0.040299490 0.041576237 0.060455607 0.062869431 0.064099666 0.077897110 0.078604977 0.082380220 0.093437515 0.102818147 0.105040402 0.107667490 0.110699201 0.111447169 0.117569249 0.156815763 0.180954736 0.192890187 0.196211880 0.217009621 0.249884661 0.278356810 0.282718826 0.333693780 0.480040970 0.513663668 0.569267258 0.667150028 0.707566317 0.784417082 0.819536942 0.836526776 0.840828697 0.870342985 0.880395229 0.962809495 0.977030247 1.057848370 1.072513344 1.172549210 1.308308579</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="1.33815988"
                              y3="0.47520389"
                              z3="1.12657559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.1700004"
                              y3="1.08312312"
                              z3="2.15471878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.26899252"
                              y3="-0.72686263"
                              z3="1.05228537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72539555"
                              y3="2.60887447"
                              z3="-0.04273398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84047198"
                              y3="0.56808571"
                              z3="-1.28315955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.01046879"
                              y3="3.33974424"
                              z3="-1.16725576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55546391"
                              y3="3.07374056"
                              z3="0.92858248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.12667959"
                              y3="1.25316194"
                              z3="-2.43564859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75839396"
                              y3="-0.51859022"
                              z3="-1.25490434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.21763396"
                              y3="2.66570854"
                              z3="-2.39504935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63179899"
                              y3="1.2105329"
                              z3="-0.0551303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44383671"
                              y3="3.23002584"
                              z3="-3.30255145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34037559"
                              y3="0.51380346"
                              z3="-3.72876154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.34396666"
                              y3="0.71947434"
                              z3="-4.13176239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.23768367"
                              y3="-0.57243135"
                              z3="-3.59961917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.61300976"
                              y3="0.84099962"
                              z3="-4.48754228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.11095292"
                              y3="4.83960859"
                              z3="-1.09623041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.1376647"
                              y3="5.16990081"
                              z3="-1.32120384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.44854653"
                              y3="5.30944638"
                              z3="-1.83969704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.83910876"
                              y3="5.22028616"
                              z3="-0.10171256">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3382,.4752,1.1266;1.17,1.0831,2.1547;1.269,-.7269,1.0523;1.7254,2.6089,-.0427;1.8405,.5681,-1.2832;2.0105,3.3397,-1.1673;1.5555,3.0737,.9286;2.1267,1.2532,-2.4356;1.7584,-.5186,-1.2549;2.2176,2.6657,-2.395;1.6318,1.2105,-.0551;2.4438,3.23,-3.3026;2.3404,.5138,-3.7288;3.344,.7195,-4.1318;2.2377,-.5724,-3.5996;1.613,.841,-4.4875;2.111,4.8396,-1.0962;3.1377,5.1699,-1.3212;1.4485,5.3094,-1.8397;1.8391,5.2203,-.1017;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597762771312</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791112872170</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">0.000741487036 0.000210514705 0.028979572936 0.007050557987</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">0.000654634 0.001273635 0.002864970 0.003879102 0.005185425 0.007076228 0.007737824 0.009663262 0.019216414 0.024015983 0.030701262 0.037038918 0.038070457 0.040364720 0.041609387 0.060457691 0.062881161 0.064113089 0.077899089 0.078614449 0.082363755 0.093514728 0.103150630 0.105053965 0.107670661 0.110723976 0.111449958 0.117505744 0.156097361 0.179240761 0.186756322 0.194749310 0.217096839 0.249846931 0.278341490 0.279814820 0.318807160 0.464160532 0.510324662 0.533167667 0.668179415 0.705310987 0.731677869 0.812920054 0.831527643 0.840598784 0.866534730 0.880628104 0.959776386 0.966341374 1.057277650 1.072173417 1.171214421 1.308067598</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="1.33299293"
                              y3="0.47556935"
                              z3="1.1255417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.16339999"
                              y3="1.0836517"
                              z3="2.15334682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.26230509"
                              y3="-0.72632316"
                              z3="1.05102746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72572645"
                              y3="2.6088002"
                              z3="-0.04259481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.84021777"
                              y3="0.56807927"
                              z3="-1.28320768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.01241845"
                              y3="3.33957364"
                              z3="-1.16669615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55564479"
                              y3="3.07361069"
                              z3="0.92871991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.1284811"
                              y3="1.25308134"
                              z3="-2.43527366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75739493"
                              y3="-0.51854486"
                              z3="-1.25515034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.22032677"
                              y3="2.66551559"
                              z3="-2.39443242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.63014741"
                              y3="1.21058936"
                              z3="-0.05545636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.44857229"
                              y3="3.22977458"
                              z3="-3.30146205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34308629"
                              y3="0.5136842"
                              z3="-3.7282205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.34404039"
                              y3="0.72496743"
                              z3="-4.13435295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24727156"
                              y3="-0.57278261"
                              z3="-3.59771986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.61165364"
                              y3="0.83549073"
                              z3="-4.4851912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.11138744"
                              y3="4.83953127"
                              z3="-1.09614221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.13002916"
                              y3="5.17286577"
                              z3="-1.35018341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.42657684"
                              y3="5.30871752"
                              z3="-1.81941868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.86693154"
                              y3="5.21798433"
                              z3="-0.09393393">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.333,.4756,1.1255;1.1634,1.0837,2.1533;1.2623,-.7263,1.051;1.7257,2.6088,-.0426;1.8402,.5681,-1.2832;2.0124,3.3396,-1.1667;1.5556,3.0736,.9287;2.1285,1.2531,-2.4353;1.7574,-.5185,-1.2552;2.2203,2.6655,-2.3944;1.6301,1.2106,-.0555;2.4486,3.2298,-3.3015;2.3431,.5137,-3.7282;3.344,.725,-4.1344;2.2473,-.5728,-3.5977;1.6117,.8355,-4.4852;2.1114,4.8395,-1.0961;3.13,5.1729,-1.3502;1.4266,5.3087,-1.8194;1.8669,5.218,-.0939;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597774018343</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791099406769</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">0.000501599582 0.000151760976 0.037815573075 0.008883411496</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">0.000561562 0.000790753 0.002841382 0.003879322 0.005104582 0.007075671 0.007710680 0.009627088 0.019214301 0.024011665 0.030698615 0.037032160 0.038065892 0.040347115 0.041599554 0.060455418 0.062885070 0.064106977 0.077935528 0.078610937 0.082374427 0.093495087 0.103031235 0.105065412 0.107670820 0.110710060 0.111449009 0.117633603 0.154929590 0.178853381 0.187303612 0.194421509 0.216772136 0.249716547 0.278329343 0.280338153 0.309868241 0.463109203 0.512386903 0.523615548 0.668209128 0.699792943 0.726144966 0.810839675 0.831738713 0.840624452 0.866038288 0.880764445 0.959880676 0.966463240 1.057305703 1.072170866 1.170826098 1.308037704</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="1.32751544"
                              y3="0.47604907"
                              z3="1.12441117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.1553846"
                              y3="1.08495267"
                              z3="2.15134023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.25700093"
                              y3="-0.7257582"
                              z3="1.0505893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72595692"
                              y3="2.60862852"
                              z3="-0.04251228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.8397541"
                              y3="0.56800609"
                              z3="-1.28336864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.0148759"
                              y3="3.33932046"
                              z3="-1.16596975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55540197"
                              y3="3.0733295"
                              z3="0.92876787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13059144"
                              y3="1.25292992"
                              z3="-2.43488079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75550302"
                              y3="-0.51851129"
                              z3="-1.25564357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.22401034"
                              y3="2.66521154"
                              z3="-2.39359037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62834052"
                              y3="1.21056837"
                              z3="-0.05590635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.45489964"
                              y3="3.22939287"
                              z3="-3.29998517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34654066"
                              y3="0.51352086"
                              z3="-3.72760265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.34733329"
                              y3="0.72544393"
                              z3="-4.13361165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.25127883"
                              y3="-0.57284931"
                              z3="-3.59724507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.61495953"
                              y3="0.83473595"
                              z3="-4.48468128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.11121765"
                              y3="4.83941715"
                              z3="-1.09597776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11882775"
                              y3="5.17711373"
                              z3="-1.38799898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.39720839"
                              y3="5.30715686"
                              z3="-1.79292177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.90200393"
                              y3="5.21517768"
                              z3="-0.08401285">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3275,.476,1.1244;1.1554,1.085,2.1513;1.257,-.7258,1.0506;1.726,2.6086,-.0425;1.8398,.568,-1.2834;2.0149,3.3393,-1.166;1.5554,3.0733,.9288;2.1306,1.2529,-2.4349;1.7555,-.5185,-1.2556;2.224,2.6652,-2.3936;1.6283,1.2106,-.0559;2.4549,3.2294,-3.3;2.3465,.5135,-3.7276;3.3473,.7254,-4.1336;2.2513,-.5728,-3.5972;1.615,.8347,-4.4847;2.1112,4.8394,-1.096;3.1188,5.1771,-1.388;1.3972,5.3072,-1.7929;1.902,5.2152,-.084;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597779692171</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791085557322</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">0.001295434332 0.000394633203 0.003910536829 0.001124876154</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">0.000685076 0.000745733 0.002830293 0.003877762 0.005064836 0.007074894 0.007691006 0.009592656 0.019211525 0.024007569 0.030698282 0.037030791 0.038066494 0.040316104 0.041589332 0.060452444 0.062827743 0.064086726 0.077923232 0.078606881 0.082424001 0.093437385 0.102808783 0.105041669 0.107670166 0.110690884 0.111448693 0.117683163 0.156533799 0.179373463 0.189196612 0.194374551 0.216490296 0.249661462 0.278335776 0.281413219 0.321439442 0.467759660 0.513534282 0.529013873 0.668972330 0.704426213 0.734433585 0.809807033 0.835492826 0.841947009 0.869224322 0.882250186 0.960720698 0.967549826 1.057328738 1.072836740 1.171001851 1.308042723</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="1.32776542"
                              y3="0.4761362"
                              z3="1.12443096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.15507986"
                              y3="1.08540781"
                              z3="2.15106156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.25828968"
                              y3="-0.72571265"
                              z3="1.05115261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72597014"
                              y3="2.60858042"
                              z3="-0.042594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83970525"
                              y3="0.56795936"
                              z3="-1.28343387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.01513196"
                              y3="3.33927898"
                              z3="-1.16598782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55523202"
                              y3="3.07328495"
                              z3="0.92865039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13069699"
                              y3="1.25285573"
                              z3="-2.4349019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75506586"
                              y3="-0.51852628"
                              z3="-1.25576106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.22449421"
                              y3="2.66513829"
                              z3="-2.39352983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62845078"
                              y3="1.21053522"
                              z3="-0.0559632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.45559797"
                              y3="3.22927296"
                              z3="-3.29988385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34667664"
                              y3="0.51346966"
                              z3="-3.7276261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.34897623"
                              y3="0.72218685"
                              z3="-4.13172391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24736829"
                              y3="-0.5726524"
                              z3="-3.59816963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.61751492"
                              y3="0.83774163"
                              z3="-4.48582633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.11082483"
                              y3="4.83941908"
                              z3="-1.09593103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11637196"
                              y3="5.17777618"
                              z3="-1.38988112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.39568017"
                              y3="5.30665014"
                              z3="-1.79037737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.90371164"
                              y3="5.21503424"
                              z3="-0.08450483">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3278,.4761,1.1244;1.1551,1.0854,2.1511;1.2583,-.7257,1.0512;1.726,2.6086,-.0426;1.8397,.568,-1.2834;2.0151,3.3393,-1.166;1.5552,3.0733,.9287;2.1307,1.2529,-2.4349;1.7551,-.5185,-1.2558;2.2245,2.6651,-2.3935;1.6285,1.2105,-.056;2.4556,3.2293,-3.2999;2.3467,.5135,-3.7276;3.349,.7222,-4.1317;2.2474,-.5727,-3.5982;1.6175,.8377,-4.4858;2.1108,4.8394,-1.0959;3.1164,5.1778,-1.3899;1.3957,5.3067,-1.7904;1.9037,5.215,-.0845;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597782793084</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791082287811</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">0.000262523223 0.000079093993 0.006499977257 0.001622454625</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">0.000290936 0.000719181 0.002860920 0.003892090 0.005192095 0.007077134 0.007767325 0.009754452 0.019235097 0.024018677 0.030698760 0.037041352 0.038065422 0.040432041 0.041630825 0.060452338 0.062910666 0.064145619 0.077952039 0.078618659 0.082329215 0.093597568 0.103455940 0.105099281 0.107577145 0.110758952 0.111447808 0.117662484 0.152745013 0.180349698 0.189915503 0.195393230 0.217655480 0.249679803 0.278347118 0.281855798 0.300922415 0.471781677 0.514068719 0.529446581 0.666505252 0.695691978 0.732740971 0.814036656 0.829575719 0.840350713 0.862854582 0.880748641 0.961029828 0.967536138 1.057495046 1.071755822 1.170894706 1.308122726</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="1.32729191"
                              y3="0.47606044"
                              z3="1.12438553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.1553891"
                              y3="1.08476179"
                              z3="2.15145579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.25606033"
                              y3="-0.72581368"
                              z3="1.0502071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.72608087"
                              y3="2.60866211"
                              z3="-0.04249413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83954544"
                              y3="0.56804425"
                              z3="-1.28339063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.01513621"
                              y3="3.33931408"
                              z3="-1.16599119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55543493"
                              y3="3.07342545"
                              z3="0.92873873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13073555"
                              y3="1.2529081"
                              z3="-2.43482477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75511935"
                              y3="-0.51846382"
                              z3="-1.25570372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.22436573"
                              y3="2.66519286"
                              z3="-2.39352952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62819335"
                              y3="1.21062116"
                              z3="-0.05590723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.4555418"
                              y3="3.2292999"
                              z3="-3.29989601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34727434"
                              y3="0.51345728"
                              z3="-3.72742787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.350645"
                              y3="0.72083939"
                              z3="-4.12969874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24644339"
                              y3="-0.57271387"
                              z3="-3.59811986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.61996921"
                              y3="0.83889215"
                              z3="-4.48687254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.11060048"
                              y3="4.83949565"
                              z3="-1.09617358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11399692"
                              y3="5.17855637"
                              z3="-1.3963811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.39088579"
                              y3="5.30650986"
                              z3="-1.78574732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.90989514"
                              y3="5.21478691"
                              z3="-0.08342929">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3273,.4761,1.1244;1.1554,1.0848,2.1515;1.2561,-.7258,1.0502;1.7261,2.6087,-.0425;1.8395,.568,-1.2834;2.0151,3.3393,-1.166;1.5554,3.0734,.9287;2.1307,1.2529,-2.4348;1.7551,-.5185,-1.2557;2.2244,2.6652,-2.3935;1.6282,1.2106,-.0559;2.4555,3.2293,-3.2999;2.3473,.5135,-3.7274;3.3506,.7208,-4.1297;2.2464,-.5727,-3.5981;1.62,.8389,-4.4869;2.1106,4.8395,-1.0962;3.114,5.1786,-1.3964;1.3909,5.3065,-1.7857;1.9099,5.2148,-.0834;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597783672124</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791085096643</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">0.000069711594 0.000022059748 0.009081166964 0.002340751464</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">0.000374706 0.000700702 0.002835442 0.003902221 0.005110945 0.007089328 0.007823805 0.009822343 0.019165344 0.024010497 0.030759072 0.037042200 0.038057717 0.040414403 0.041668181 0.060463516 0.062893746 0.064127558 0.077972466 0.078701418 0.082177718 0.093764252 0.103624663 0.105107289 0.108109722 0.111154041 0.111502931 0.117656157 0.148335190 0.180412095 0.190123808 0.196069649 0.218989104 0.249676187 0.278347039 0.281214983 0.287653558 0.472073529 0.511882368 0.524405511 0.669579537 0.687335914 0.733856613 0.814184448 0.831012501 0.839834001 0.872520998 0.879923972 0.961038790 0.967258725 1.057535715 1.071568519 1.170632571 1.308147947</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="1.32643468"
                              y3="0.47613819"
                              z3="1.1241897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a2"
                              x3="1.15455915"
                              y3="1.08488261"
                              z3="2.15124448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a3"
                              x3="1.25477851"
                              y3="-0.72565065"
                              z3="1.04997948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a4"
                              x3="1.7264152"
                              y3="2.60863838"
                              z3="-0.04245711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a5"
                              x3="1.83936158"
                              y3="0.56805421"
                              z3="-1.28344121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a6"
                              x3="2.01553913"
                              y3="3.33928725"
                              z3="-1.16593193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.55599984"
                              y3="3.07338509"
                              z3="0.92882494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a8"
                              x3="2.13091618"
                              y3="1.25288451"
                              z3="-2.434804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="1.75469307"
                              y3="-0.51843481"
                              z3="-1.25578936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a10"
                              x3="2.22471369"
                              y3="2.66516032"
                              z3="-2.39348643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a11"
                              x3="1.62798521"
                              y3="1.21063888"
                              z3="-0.05597318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="2.45610347"
                              y3="3.22925123"
                              z3="-3.2998073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.34823142"
                              y3="0.51335708"
                              z3="-3.72722834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="3.35324704"
                              y3="0.71780966"
                              z3="-4.12701241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.24372672"
                              y3="-0.57254965"
                              z3="-3.59865688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="1.6237297"
                              y3="0.84141647"
                              z3="-4.48827433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="2.11016685"
                              y3="4.83952765"
                              z3="-1.09623912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.11042347"
                              y3="5.17983909"
                              z3="-1.40546226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="1.3834736"
                              y3="5.30615863"
                              z3="-1.77896249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="1.91810633"
                              y3="5.21404223"
                              z3="-0.08151257">
                           <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 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" 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:1.3264,.4761,1.1242;1.1546,1.0849,2.1512;1.2548,-.7257,1.05;1.7264,2.6086,-.0425;1.8394,.5681,-1.2834;2.0155,3.3393,-1.1659;1.556,3.0734,.9288;2.1309,1.2529,-2.4348;1.7547,-.5184,-1.2558;2.2247,2.6652,-2.3935;1.628,1.2106,-.056;2.4561,3.2293,-3.2998;2.3482,.5134,-3.7272;3.3532,.7178,-4.127;2.2437,-.5725,-3.5987;1.6237,.8414,-4.4883;2.1102,4.8395,-1.0962;3.1104,5.1798,-1.4055;1.3835,5.3062,-1.779;1.9181,5.214,-.0815;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-352.597784276763</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.791084620003</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">0.000104830188 0.000032780637 0.006428384551 0.001850670518</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">0.000406344 0.000727858 0.002821747 0.003893678 0.005092689 0.007099529 0.007821168 0.009773428 0.019158112 0.024007548 0.030763639 0.037041797 0.038053453 0.040389782 0.041663580 0.060473585 0.062901426 0.064116972 0.077979481 0.078740877 0.082089707 0.093821431 0.103497005 0.105355384 0.108400460 0.111143579 0.111493883 0.117630055 0.145513278 0.180305957 0.189312432 0.196188539 0.219046954 0.249564107 0.275506404 0.278374670 0.283891226 0.470748118 0.510738026 0.520766880 0.666828331 0.685659500 0.731255451 0.814045051 0.830161280 0.840105562 0.872444754 0.880869893 0.960838907 0.967078759 1.057535032 1.071402813 1.170566283 1.308114654</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">101.05377308 104.04259981 154.96565577 174.08631222 244.04154738 271.12448884 294.13800904 464.03210621 470.97028482 490.04569914 509.26373371 516.48026880 530.85794254 605.36228816 646.61744574 769.01576127 818.12511558 830.37625311 908.15520898 921.30032249 958.05342199 996.34146613 1001.82652086 1022.56907239 1050.98139155 1051.10726610 1058.66218766 1183.14715998 1190.50782172 1267.48684790 1308.15517937 1347.83910646 1363.00105527 1382.17013516 1401.85493115 1416.82334966 1425.37976481 1451.48672986 1452.11270231 1463.72368121 1475.89198113 1619.59777633 1664.52450580 2575.64106502 2666.35699833 3053.59896726 3054.18158117 3141.85894686 3142.18590590 3166.54590121 3166.72427878 3211.08297776 3241.93792501 3245.80228761</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="54">1.04265478 1.07334049 3.20568090 2.70993668 2.50603628 2.52345893 2.47481073 1.10753089 2.38859015 3.50708116 5.52006186 2.57625318 4.84701519 4.35004819 1.87043200 1.57540101 1.40277073 1.36257075 1.50029285 1.41463907 1.84826116 2.75133551 4.97085977 1.48540245 1.51532926 1.53082772 2.10058896 1.49296041 1.23416443 1.60360626 1.36958644 3.57778174 2.25288134 3.36728899 1.39823845 1.95167060 1.98467031 1.04082102 1.04011694 1.08026268 1.31103633 4.66272405 5.76680978 1.05475467 1.13325938 1.03794284 1.03799297 1.10310394 1.10311282 1.10503297 1.10497190 1.09174211 1.09147971 1.09489473</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.0001195117 0.0000491952 -0.0126118528 0.0001792467 -0.0000468589 0.0057678699 0.0001625712 0.0001454511 -0.0414538960 0.0000226752 0.0000100391 0.0279906575 -0.0000470707 0.0001160417 -0.0193886296 -0.0000625635 0.0000014629 0.0183293046 0.0000801083 -0.0000487337 0.0473862238 -0.0000898242 0.0001475831 -0.0084380659 0.0000025950 0.0001868014 -0.0377166292 -0.0000929311 0.0001144484 0.0051056290 0.0000310036 0.0000434216 -0.0001221203 -0.0002342244 0.0001264868 0.0073539303 0.0001707004 -0.0002807539 0.0232850381 0.1153330428 -0.2508581130 0.1964586268 -0.0006715035 0.0000554489 -0.2764296798 -0.1137870063 0.2491737190 0.1981336324 -0.0000895138 -0.0000783039 -0.0298130938 0.1710510764 0.3753162118 -0.2913973460 -0.1715113259 -0.3757915173 -0.2908675380 -0.0000961149 0.0002370239 0.4189717073 -0.0003117222 -0.0000708268 -0.0606296681 -0.0005050355 0.0002737006 -0.0896911188 -0.0004996995 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