<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">MIN</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Def2SVP scrf=(cpcm,solvent=acetonitrile)</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56539791"
                              y3="1.28898859"
                              z3="0.01617342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60825842"
                              y3="2.00561548"
                              z3="-1.79928422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77957373"
                              y3="2.10156819"
                              z3="-0.68850951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.72603176"
                              y3="1.20522225"
                              z3="-0.68291724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.3214112"
                              y3="2.22705008"
                              z3="-2.60126451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26208143"
                              y3="0.44901168"
                              z3="1.31636887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.20774225"
                              y3="0.22657423"
                              z3="2.01925788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.73622989"
                              y3="-0.58114716"
                              z3="1.00584197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.62634149"
                              y3="2.38160909"
                              z3="-0.35878968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19248685"
                              y3="1.45545664"
                              z3="-0.3521523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.69678268"
                              y3="2.843549"
                              z3="0.61881936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.05074108"
                              y3="3.04820239"
                              z3="-1.09663222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.84847874"
                              y3="0.33579716"
                              z3="-0.34031604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24041269"
                              y3="0.6071579"
                              z3="0.63089973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.52106698"
                              y3="-0.69632996"
                              z3="-0.31820311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.62799559"
                              y3="0.44351209"
                              z3="-1.08229442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41633329"
                              y3="2.56034293"
                              z3="-1.80307682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5654,1.289,.0162;2.6083,2.0056,-1.7993;.7796,2.1016,-.6885;2.726,1.2052,-.6829;3.3214,2.2271,-2.6013;1.2621,.449,1.3164;2.2077,.2266,2.0193;.7362,-.5811,1.0058;-.6263,2.3816,-.3588;-1.1925,1.4555,-.3522;-.6968,2.8435,.6188;-1.0507,3.0482,-1.0966;3.8485,.3358,-.3403;4.2404,.6072,.6309;3.5211,-.6963,-.3182;4.628,.4435,-1.0823;1.4163,2.5603,-1.8031;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.363557706956</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.097408890669 0.025775139267 0.062973792380 0.020195539593</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.009728360 -0.007699506 -0.000593815 0.000562390 0.004164772 0.006576710 0.007932729 0.017814812 0.021911035 0.035428472 0.039501535 0.048068591 0.052647287 0.062295293 0.080441985 0.082681405 0.092524569 0.095823390 0.100382313 0.104992372 0.118152604 0.121727307 0.145288950 0.186273306 0.205583739 0.223308105 0.241307731 0.288240839 0.312887090 0.348891767 0.431122696 0.551654373 0.587835077 0.600969632 0.622423552 0.762021006 0.846572545 0.948470986 1.021920921 1.025066610 1.034878593 1.059062440 1.109972615 1.169747667 1.309642500</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="C"
                              id="a1"
                              x3="1.57431534"
                              y3="1.30072394"
                              z3="0.00746278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58038557"
                              y3="2.01408275"
                              z3="-1.7921463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78069762"
                              y3="2.10018978"
                              z3="-0.69203049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.72925227"
                              y3="1.2159467"
                              z3="-0.68753376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32188783"
                              y3="2.20709542"
                              z3="-2.57905224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.32505522"
                              y3="0.38647973"
                              z3="1.2617846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.20727326"
                              y3="0.25768473"
                              z3="2.05735482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.67556045"
                              y3="-0.58566468"
                              z3="1.02422835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.61867531"
                              y3="2.38352557"
                              z3="-0.36181502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18916517"
                              y3="1.4486645"
                              z3="-0.35629422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.69046263"
                              y3="2.85066535"
                              z3="0.62338201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.04249181"
                              y3="3.05424665"
                              z3="-1.10855561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.84923745"
                              y3="0.34143496"
                              z3="-0.34192524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24430889"
                              y3="0.61407955"
                              z3="0.63842779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.51682642"
                              y3="-0.70003635"
                              z3="-0.32213626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.63287248"
                              y3="0.44892189"
                              z3="-1.09099543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.39778392"
                              y3="2.56414005"
                              z3="-1.7962346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5743,1.3007,.0075;2.5804,2.0141,-1.7921;.7807,2.1002,-.692;2.7293,1.2159,-.6875;3.3219,2.2071,-2.5791;1.3251,.3865,1.2618;2.2073,.2577,2.0574;.6756,-.5857,1.0242;-.6187,2.3835,-.3618;-1.1892,1.4487,-.3563;-.6905,2.8507,.6234;-1.0425,3.0542,-1.1086;3.8492,.3414,-.3419;4.2443,.6141,.6384;3.5168,-.7,-.3221;4.6329,.4489,-1.091;1.3978,2.5641,-1.7962;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.381165742286</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.053697877420 0.012962811671 0.129581985926 0.029127101149</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.009726780 -0.007689780 -0.000594243 0.000561826 0.004155413 0.006575837 0.007930535 0.017826606 0.021806499 0.035493401 0.039503367 0.048055342 0.052734812 0.062324682 0.080465799 0.084199508 0.092533299 0.096055560 0.100509619 0.106640398 0.118101154 0.123379508 0.145196924 0.172611724 0.205508228 0.223991972 0.239909074 0.288271140 0.313377629 0.337927232 0.403271276 0.551595997 0.589561141 0.600737977 0.625053662 0.761303027 0.846647709 0.949858165 1.021858895 1.025066248 1.034413521 1.059664779 1.111672113 1.171557373 1.320444583</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="C"
                              id="a1"
                              x3="1.587477"
                              y3="1.27174572"
                              z3="-0.00365156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56705532"
                              y3="2.0277339"
                              z3="-1.78934227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77816572"
                              y3="2.07892865"
                              z3="-0.68305963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.73822582"
                              y3="1.22659549"
                              z3="-0.69942909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.3208078"
                              y3="2.19286476"
                              z3="-2.55993713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.37332315"
                              y3="0.30504841"
                              z3="1.21879431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.19681546"
                              y3="0.29445698"
                              z3="2.10252987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.54597846"
                              y3="-0.58491904"
                              z3="1.08484326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.61277581"
                              y3="2.38199401"
                              z3="-0.36045157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18956455"
                              y3="1.44760536"
                              z3="-0.35948418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6775004"
                              y3="2.86252684"
                              z3="0.62250251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00604011"
                              y3="3.05573667"
                              z3="-1.12800636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.86396057"
                              y3="0.35694781"
                              z3="-0.35628021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.25305437"
                              y3="0.63193478"
                              z3="0.6315207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.52808529"
                              y3="-0.68880611"
                              z3="-0.34512179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.64788974"
                              y3="0.47174256"
                              z3="-1.10836942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37970397"
                              y3="2.57004377"
                              z3="-1.78313628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5875,1.2717,-.0037;2.5671,2.0277,-1.7893;.7782,2.0789,-.6831;2.7382,1.2266,-.6994;3.3208,2.1929,-2.5599;1.3733,.305,1.2188;2.1968,.2945,2.1025;.546,-.5849,1.0848;-.6128,2.382,-.3605;-1.1896,1.4476,-.3595;-.6775,2.8625,.6225;-1.006,3.0557,-1.128;3.864,.3569,-.3563;4.2531,.6319,.6315;3.5281,-.6888,-.3451;4.6479,.4717,-1.1084;1.3797,2.57,-1.7831;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.390590900595</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.022339518575 0.006186779116 0.108466442735 0.042010131856</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.009727017 -0.007682594 0.000016813 0.000577697 0.004233032 0.006557926 0.007972089 0.017849309 0.022117991 0.035819640 0.039544811 0.047927138 0.052910472 0.062406995 0.080341872 0.087594556 0.092766492 0.097066652 0.101335896 0.108215297 0.117811848 0.131314210 0.145122618 0.160162383 0.205895373 0.224657626 0.241679687 0.288542027 0.313501790 0.343795394 0.426302742 0.567101701 0.593082800 0.609787516 0.626070427 0.761426100 0.847877291 0.950468844 1.021871762 1.025065128 1.034551884 1.059683443 1.111604993 1.171986954 1.320560893</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="C"
                              id="a1"
                              x3="1.58404096"
                              y3="1.22129553"
                              z3="-0.01032391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56307375"
                              y3="2.02910257"
                              z3="-1.77780862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7754884"
                              y3="2.03998119"
                              z3="-0.68062253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74070479"
                              y3="1.21183042"
                              z3="-0.70278943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32096883"
                              y3="2.20034844"
                              z3="-2.53859299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.34257888"
                              y3="0.26900592"
                              z3="1.22035474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.15021916"
                              y3="0.28396519"
                              z3="2.10373184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.44506703"
                              y3="-0.55877052"
                              z3="1.14687053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60237374"
                              y3="2.38437664"
                              z3="-0.35388167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18819389"
                              y3="1.45573511"
                              z3="-0.25101774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64471334"
                              y3="2.97066873"
                              z3="0.5809418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.9890755"
                              y3="2.98571286"
                              z3="-1.19044587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.89107002"
                              y3="0.36864488"
                              z3="-0.38089189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24000671"
                              y3="0.60392211"
                              z3="0.63492501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.60030781"
                              y3="-0.69347249"
                              z3="-0.4488869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.69143878"
                              y3="0.56815015"
                              z3="-1.10453015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37405316"
                              y3="2.56168383"
                              z3="-1.76311104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.584,1.2213,-.0103;2.5631,2.0291,-1.7778;.7755,2.04,-.6806;2.7407,1.2118,-.7028;3.321,2.2003,-2.5386;1.3426,.269,1.2204;2.1502,.284,2.1037;.4451,-.5588,1.1469;-.6024,2.3844,-.3539;-1.1882,1.4557,-.251;-.6447,2.9707,.5809;-.9891,2.9857,-1.1904;3.8911,.3686,-.3809;4.24,.6039,.6349;3.6003,-.6935,-.4489;4.6914,.5682,-1.1045;1.3741,2.5617,-1.7631;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.393375010344</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.028298712765 0.006161928968 0.039363461212 0.008022567449</array>
               <array dataType="xsd:double" dictRef="g: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="45">-1.971284352 -0.007744164 0.000040103 0.000585311 0.003394354 0.005659186 0.007378450 0.012038375 0.018514727 0.023732300 0.038986271 0.040867131 0.049635617 0.058712794 0.063721764 0.081476207 0.090113360 0.093388687 0.097385684 0.101681612 0.111140699 0.120340290 0.136813452 0.145736779 0.207834753 0.223431541 0.225441008 0.245752981 0.289652584 0.314835582 0.358139266 0.538234130 0.593807306 0.609648380 0.658894312 0.762465487 0.843594902 0.946719847 1.022880630 1.026477866 1.034291863 1.059441213 1.114859906 1.174287627 1.319087078</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="C"
                              id="a1"
                              x3="1.58471972"
                              y3="1.21554943"
                              z3="-0.01199021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56015984"
                              y3="2.03544895"
                              z3="-1.78027216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77742907"
                              y3="2.0385108"
                              z3="-0.68014262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74108749"
                              y3="1.2135692"
                              z3="-0.70408695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.31942947"
                              y3="2.19693143"
                              z3="-2.53441263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.33777297"
                              y3="0.22964246"
                              z3="1.21889643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13783542"
                              y3="0.29193051"
                              z3="2.09978491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.45673826"
                              y3="-0.52966826"
                              z3="1.15756754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60271946"
                              y3="2.38429513"
                              z3="-0.35447993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18707091"
                              y3="1.45675389"
                              z3="-0.25841613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64395879"
                              y3="2.9645022"
                              z3="0.58167471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98405697"
                              y3="2.98903581"
                              z3="-1.18756649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.89210135"
                              y3="0.37076558"
                              z3="-0.38243112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24269673"
                              y3="0.60878252"
                              z3="0.63226168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.59857898"
                              y3="-0.68978811"
                              z3="-0.44615011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.69053771"
                              y3="0.56534093"
                              z3="-1.10716744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37338091"
                              y3="2.56057808"
                              z3="-1.7591483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5847,1.2155,-.012;2.5602,2.0354,-1.7803;.7774,2.0385,-.6801;2.7411,1.2136,-.7041;3.3194,2.1969,-2.5344;1.3378,.2296,1.2189;2.1378,.2919,2.0998;.4567,-.5297,1.1576;-.6027,2.3843,-.3545;-1.1871,1.4568,-.2584;-.644,2.9645,.5817;-.9841,2.989,-1.1876;3.8921,.3708,-.3824;4.2427,.6088,.6323;3.5986,-.6898,-.4462;4.6905,.5653,-1.1072;1.3734,2.5606,-1.7591;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.393020160215</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.034384962310 0.009610799233 0.010692204574 0.002674163050</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.028057568 -0.007671168 0.000568922 0.003320007 0.005419457 0.007324184 0.010740259 0.018015642 0.021451095 0.037856399 0.039586990 0.049630890 0.052412074 0.063705315 0.081001294 0.084197434 0.093056037 0.097194270 0.101676190 0.108582652 0.114872825 0.135914318 0.145117045 0.153682987 0.208122486 0.225443146 0.239301577 0.289083797 0.314812428 0.335100057 0.425348205 0.589967766 0.606025825 0.625431109 0.673761731 0.762666708 0.848859436 0.952178925 1.022881737 1.026480206 1.034473550 1.060078928 1.116537134 1.175976416 1.319319345</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="C"
                              id="a1"
                              x3="1.5844721"
                              y3="1.21111583"
                              z3="-0.01384645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56255559"
                              y3="2.03385064"
                              z3="-1.7770843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77577548"
                              y3="2.03672411"
                              z3="-0.67837378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74087616"
                              y3="1.21178142"
                              z3="-0.7046041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32049527"
                              y3="2.19844066"
                              z3="-2.53558944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.34213385"
                              y3="0.24033466"
                              z3="1.21569663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13887046"
                              y3="0.28983607"
                              z3="2.10196836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.44660308"
                              y3="-0.53327748"
                              z3="1.16005182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6026786"
                              y3="2.38396118"
                              z3="-0.35410483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18713461"
                              y3="1.45833043"
                              z3="-0.25849778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64326711"
                              y3="2.96276811"
                              z3="0.57982815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98373677"
                              y3="2.98788233"
                              z3="-1.18593139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.8929494"
                              y3="0.37094483"
                              z3="-0.38329213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24323928"
                              y3="0.60896844"
                              z3="0.63031108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.60023116"
                              y3="-0.68756111"
                              z3="-0.44628125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.69038884"
                              y3="0.56603501"
                              z3="-1.1070837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37288821"
                              y3="2.56204543"
                              z3="-1.75924571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5845,1.2111,-.0138;2.5626,2.0339,-1.7771;.7758,2.0367,-.6784;2.7409,1.2118,-.7046;3.3205,2.1984,-2.5356;1.3421,.2403,1.2157;2.1389,.2898,2.102;.4466,-.5333,1.1601;-.6027,2.384,-.3541;-1.1871,1.4583,-.2585;-.6433,2.9628,.5798;-.9837,2.9879,-1.1859;3.8929,.3709,-.3833;4.2432,.609,.6303;3.6002,-.6876,-.4463;4.6904,.566,-1.1071;1.3729,2.562,-1.7592;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.393871961102</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.017623818542 0.004217353726 0.014883195338 0.003856811190</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.014121499 -0.007671903 0.000583600 0.003319920 0.005462954 0.007366774 0.011122762 0.018023443 0.021479863 0.038038736 0.039734301 0.050041495 0.052753981 0.063704896 0.081536282 0.085281796 0.093063435 0.097382365 0.101795927 0.109873639 0.114869815 0.138348406 0.145222189 0.154933966 0.207928573 0.225342533 0.239328585 0.289000349 0.314784191 0.336639256 0.419562554 0.596153390 0.605830327 0.628842558 0.740300774 0.771186534 0.853013008 0.954044462 1.022777990 1.026158278 1.035075660 1.061562091 1.111817869 1.178100147 1.326510182</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="C"
                              id="a1"
                              x3="1.58341524"
                              y3="1.20287546"
                              z3="-0.01878951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56519994"
                              y3="2.03398062"
                              z3="-1.77405274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77519892"
                              y3="2.03190264"
                              z3="-0.67910485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74097082"
                              y3="1.20695038"
                              z3="-0.70660699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32196662"
                              y3="2.20294855"
                              z3="-2.53538587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.33849315"
                              y3="0.24863409"
                              z3="1.21451884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13736647"
                              y3="0.28656333"
                              z3="2.10459824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.43171988"
                              y3="-0.52871569"
                              z3="1.16866814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60165732"
                              y3="2.38187367"
                              z3="-0.35373204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18916769"
                              y3="1.46003804"
                              z3="-0.25730096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64014899"
                              y3="2.9605765"
                              z3="0.57781981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98281556"
                              y3="2.985575"
                              z3="-1.1835591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.89570631"
                              y3="0.37179005"
                              z3="-0.38584446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.2457931"
                              y3="0.61038737"
                              z3="0.62632972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.60615197"
                              y3="-0.68542543"
                              z3="-0.4480155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.69168771"
                              y3="0.56947444"
                              z3="-1.10906723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.3747812"
                              y3="2.56275154"
                              z3="-1.75655432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5834,1.2029,-.0188;2.5652,2.034,-1.7741;.7752,2.0319,-.6791;2.741,1.207,-.7066;3.322,2.2029,-2.5354;1.3385,.2486,1.2145;2.1374,.2866,2.1046;.4317,-.5287,1.1687;-.6017,2.3819,-.3537;-1.1892,1.46,-.2573;-.6401,2.9606,.5778;-.9828,2.9856,-1.1836;3.8957,.3718,-.3858;4.2458,.6104,.6263;3.6062,-.6854,-.448;4.6917,.5695,-1.1091;1.3748,2.5628,-1.7566;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.394330193094</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006263928948 0.001903879934 0.021426338389 0.005562488318</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.008056568 -0.007654878 0.000567943 0.003293731 0.005468770 0.007443243 0.010176073 0.018164352 0.021722219 0.038607886 0.040165728 0.049897829 0.053962239 0.062987558 0.081514822 0.087264126 0.092995567 0.097609935 0.101868784 0.111365674 0.114346462 0.138820078 0.145183525 0.157032491 0.206265614 0.224494161 0.237774885 0.287412434 0.312338204 0.334613744 0.398987993 0.576755434 0.600892808 0.618250164 0.758922762 0.762903681 0.840303208 0.964799939 1.021683241 1.024849147 1.035558144 1.063983746 1.103454227 1.179490681 1.330679718</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="C"
                              id="a1"
                              x3="1.58241347"
                              y3="1.19328411"
                              z3="-0.02404013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56767629"
                              y3="2.0350656"
                              z3="-1.77204426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77490384"
                              y3="2.02519681"
                              z3="-0.68149877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74141409"
                              y3="1.20157049"
                              z3="-0.70970786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32445129"
                              y3="2.20979085"
                              z3="-2.53266961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.33127424"
                              y3="0.25181873"
                              z3="1.21697235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13397007"
                              y3="0.28107807"
                              z3="2.10292246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.41029355"
                              y3="-0.5147102"
                              z3="1.18307677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60037991"
                              y3="2.37849795"
                              z3="-0.35354726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19203171"
                              y3="1.46012899"
                              z3="-0.25516049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63503888"
                              y3="2.9582422"
                              z3="0.57671592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98159531"
                              y3="2.98282431"
                              z3="-1.18209912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.9001948"
                              y3="0.37285671"
                              z3="-0.38936111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.25015962"
                              y3="0.61340021"
                              z3="0.62185889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.61593598"
                              y3="-0.68501959"
                              z3="-0.45073135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.69427581"
                              y3="0.57487648"
                              z3="-1.11318094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37674458"
                              y3="2.56327884"
                              z3="-1.75358433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5824,1.1933,-.024;2.5677,2.0351,-1.772;.7749,2.0252,-.6815;2.7414,1.2016,-.7097;3.3245,2.2098,-2.5327;1.3313,.2518,1.217;2.134,.2811,2.1029;.4103,-.5147,1.1831;-.6004,2.3785,-.3535;-1.192,1.4601,-.2552;-.635,2.9582,.5767;-.9816,2.9828,-1.1821;3.9002,.3729,-.3894;4.2502,.6134,.6219;3.6159,-.685,-.4507;4.6943,.5749,-1.1132;1.3767,2.5633,-1.7536;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.394746487550</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007222419446 0.001728957454 0.017201527542 0.008022354779</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.046954991 -0.007701994 0.000549439 0.003059736 0.005485061 0.007405790 0.009708453 0.018172082 0.021636663 0.025889974 0.040157782 0.041011337 0.051763685 0.055659915 0.073189338 0.083898728 0.091898005 0.095670542 0.100296196 0.101901654 0.113412046 0.122420028 0.142303404 0.147360055 0.199216587 0.220595575 0.235579342 0.263775560 0.294371608 0.323062159 0.338828537 0.534631611 0.602913750 0.617832137 0.761218269 0.826589503 0.880941587 0.976468229 1.021072222 1.024370507 1.035002621 1.067268837 1.096290339 1.173720914 1.331513773</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="C"
                              id="a1"
                              x3="1.57817293"
                              y3="1.17608258"
                              z3="-0.0377037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57565807"
                              y3="2.03602207"
                              z3="-1.76383405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77088946"
                              y3="2.01795582"
                              z3="-0.68217991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.73975929"
                              y3="1.18967444"
                              z3="-0.71526213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32848369"
                              y3="2.21554556"
                              z3="-2.53330653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.32087853"
                              y3="0.2639059"
                              z3="1.21483743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13458211"
                              y3="0.26951604"
                              z3="2.11686171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.39550391"
                              y3="-0.49999742"
                              z3="1.19170053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59993209"
                              y3="2.37682824"
                              z3="-0.35261985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19209992"
                              y3="1.46592093"
                              z3="-0.24044764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6286199"
                              y3="2.96425441"
                              z3="0.56601697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98794771"
                              y3="2.9688137"
                              z3="-1.18240215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.90462212"
                              y3="0.37384832"
                              z3="-0.39461269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24891962"
                              y3="0.60770304"
                              z3="0.61771933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.62741636"
                              y3="-0.67944504"
                              z3="-0.46036742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.69779889"
                              y3="0.58682162"
                              z3="-1.11113396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38057645"
                              y3="2.56873034"
                              z3="-1.74934478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5782,1.1761,-.0377;2.5757,2.036,-1.7638;.7709,2.018,-.6822;2.7398,1.1897,-.7153;3.3285,2.2155,-2.5333;1.3209,.2639,1.2148;2.1346,.2695,2.1169;.3955,-.5,1.1917;-.5999,2.3768,-.3526;-1.1921,1.4659,-.2404;-.6286,2.9643,.566;-.9879,2.9688,-1.1824;3.9046,.3738,-.3946;4.2489,.6077,.6177;3.6274,-.6794,-.4604;4.6978,.5868,-1.1111;1.3806,2.5687,-1.7493;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.394762497853</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.019244516717 0.005589996713 0.044650827957 0.011570109349</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.028966541 -0.007706205 0.000550271 0.002919781 0.005274331 0.007433227 0.009655772 0.018299975 0.022054471 0.038131247 0.040577800 0.049220913 0.055586838 0.060551813 0.081215712 0.089103495 0.092832478 0.097268424 0.101871541 0.113349222 0.114879593 0.135416020 0.144496576 0.153798261 0.206129032 0.225410417 0.237477577 0.287371687 0.311878791 0.332294047 0.432425904 0.562554969 0.605447481 0.644498066 0.761291567 0.873958698 0.880733048 0.979171979 1.022758293 1.024568434 1.035593114 1.069188018 1.119505735 1.173743349 1.334874345</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="C"
                              id="a1"
                              x3="1.57954461"
                              y3="1.16769053"
                              z3="-0.03805916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57400987"
                              y3="2.03718287"
                              z3="-1.7663053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77343673"
                              y3="2.00748606"
                              z3="-0.68774532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74248025"
                              y3="1.18726367"
                              z3="-0.71750709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33217299"
                              y3="2.22879407"
                              z3="-2.52350862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.30891888"
                              y3="0.25815712"
                              z3="1.22118675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12716136"
                              y3="0.26532253"
                              z3="2.09877865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.35085308"
                              y3="-0.47071012"
                              z3="1.22274033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59747457"
                              y3="2.36929229"
                              z3="-0.35289765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19845828"
                              y3="1.4592341"
                              z3="-0.25022395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62129828"
                              y3="2.95018373"
                              z3="0.57486095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.97840612"
                              y3="2.97622309"
                              z3="-1.17805374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.91286729"
                              y3="0.37559801"
                              z3="-0.39896686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26342966"
                              y3="0.6220085"
                              z3="0.60960151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.64392131"
                              y3="-0.68455096"
                              z3="-0.45746719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.70058135"
                              y3="0.58921327"
                              z3="-1.12541417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38092167"
                              y3="2.56379179"
                              z3="-1.74709797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5795,1.1677,-.0381;2.574,2.0372,-1.7663;.7734,2.0075,-.6877;2.7425,1.1873,-.7175;3.3322,2.2288,-2.5235;1.3089,.2582,1.2212;2.1272,.2653,2.0988;.3509,-.4707,1.2227;-.5975,2.3693,-.3529;-1.1985,1.4592,-.2502;-.6213,2.9502,.5749;-.9784,2.9762,-1.1781;3.9129,.3756,-.399;4.2634,.622,.6096;3.6439,-.6846,-.4575;4.7006,.5892,-1.1254;1.3809,2.5638,-1.7471;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.395736513093</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006349469519 0.002022862223 0.026751739164 0.011363164802</array>
               <array dataType="xsd:double" dictRef="g: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="45">-1.014397846 -0.007699052 0.000550688 0.003037509 0.005410907 0.007422984 0.009611673 0.018284237 0.022059140 0.035117612 0.040351909 0.046043524 0.049773879 0.055718385 0.061565620 0.081510487 0.089633980 0.093024204 0.097570396 0.101951077 0.113360460 0.117445459 0.139502609 0.145643558 0.167611959 0.209125869 0.227690474 0.238640745 0.289407338 0.315790886 0.334622308 0.516580306 0.598148728 0.610167798 0.760906654 0.790343704 0.905055552 0.981698046 1.018819618 1.024698614 1.034932566 1.063261453 1.082629450 1.173768480 1.328001551</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="C"
                              id="a1"
                              x3="1.57675515"
                              y3="1.17657006"
                              z3="-0.02477211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.55722164"
                              y3="2.05223119"
                              z3="-1.78612918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.79025361"
                              y3="2.01170067"
                              z3="-0.70662605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74307522"
                              y3="1.19418018"
                              z3="-0.71941324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32707023"
                              y3="2.22355466"
                              z3="-2.51392155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.3255541"
                              y3="0.23140538"
                              z3="1.24762026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10760151"
                              y3="0.26974149"
                              z3="2.08006257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.36348562"
                              y3="-0.46637545"
                              z3="1.21655415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59328252"
                              y3="2.36880276"
                              z3="-0.35805746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.20201754"
                              y3="1.44842617"
                              z3="-0.23754364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62113866"
                              y3="2.96991924"
                              z3="0.58341055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98642693"
                              y3="2.97480486"
                              z3="-1.19147417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.90780957"
                              y3="0.37749047"
                              z3="-0.39548244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.2578178"
                              y3="0.61891598"
                              z3="0.62025916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.64128324"
                              y3="-0.70103056"
                              z3="-0.46534339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.70809557"
                              y3="0.59515794"
                              z3="-1.12652058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.39150419"
                              y3="2.55668552"
                              z3="-1.7387017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5768,1.1766,-.0248;2.5572,2.0522,-1.7861;.7903,2.0117,-.7066;2.7431,1.1942,-.7194;3.3271,2.2236,-2.5139;1.3256,.2314,1.2476;2.1076,.2697,2.0801;.3635,-.4664,1.2166;-.5933,2.3688,-.3581;-1.202,1.4484,-.2375;-.6211,2.9699,.5834;-.9864,2.9748,-1.1915;3.9078,.3775,-.3955;4.2578,.6189,.6203;3.6413,-.701,-.4653;4.7081,.5952,-1.1265;1.3915,2.5567,-1.7387;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.389771882675</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.088461877921 0.027412149118 0.010021054932 0.003787683616</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007708097 -0.002847180 0.000618148 0.003273844 0.005961989 0.008405068 0.010065217 0.018447636 0.022129799 0.039282658 0.040536107 0.049531615 0.055541789 0.061547637 0.081407183 0.089131253 0.092898818 0.097528474 0.101953425 0.113320170 0.116538939 0.134249481 0.145106666 0.156601258 0.204980764 0.224780401 0.237262165 0.285646156 0.311621214 0.332263110 0.426853469 0.568755423 0.603758747 0.633961064 0.761719788 0.875631812 0.947950438 0.985610027 1.019613674 1.025401114 1.035598567 1.067861251 1.121270778 1.173968079 1.347861327</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="C"
                              id="a1"
                              x3="1.57995636"
                              y3="1.17493241"
                              z3="-0.02740469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56486285"
                              y3="2.04511165"
                              z3="-1.77944369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78287482"
                              y3="2.00978011"
                              z3="-0.69848681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7420673"
                              y3="1.19378672"
                              z3="-0.71898069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.32929883"
                              y3="2.22500778"
                              z3="-2.51671543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.32007036"
                              y3="0.23626189"
                              z3="1.2375992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.11371064"
                              y3="0.26894963"
                              z3="2.08683259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.36114979"
                              y3="-0.46730111"
                              z3="1.21769006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59464597"
                              y3="2.36983379"
                              z3="-0.35647297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19991452"
                              y3="1.45090782"
                              z3="-0.23782286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62038365"
                              y3="2.96749693"
                              z3="0.5795575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98560561"
                              y3="2.97326416"
                              z3="-1.18985809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.90942012"
                              y3="0.3757431"
                              z3="-0.39702886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.25753281"
                              y3="0.618673"
                              z3="0.61871195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.64249028"
                              y3="-0.69750703"
                              z3="-0.4653211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.70656462"
                              y3="0.59489499"
                              z3="-1.12494469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38521277"
                              y3="2.56234471"
                              z3="-1.74399024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.58,1.1749,-.0274;2.5649,2.0451,-1.7794;.7829,2.0098,-.6985;2.7421,1.1938,-.719;3.3293,2.225,-2.5167;1.3201,.2363,1.2376;2.1137,.2689,2.0868;.3611,-.4673,1.2177;-.5946,2.3698,-.3565;-1.1999,1.4509,-.2378;-.6204,2.9675,.5796;-.9856,2.9733,-1.1899;3.9094,.3757,-.397;4.2575,.6187,.6187;3.6425,-.6975,-.4653;4.7066,.5949,-1.1249;1.3852,2.5623,-1.744;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.393577441745</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.046299242594 0.015008954911 0.014531718887 0.005462791051</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007680708 -0.001908753 0.000774106 0.003508118 0.005987112 0.008473308 0.010707398 0.018667124 0.022259871 0.039561604 0.040537549 0.049607611 0.056372345 0.061554041 0.081446657 0.089143645 0.092956021 0.097684125 0.101951373 0.113325851 0.116838710 0.136445037 0.145211099 0.157144154 0.206036176 0.226883640 0.237321799 0.286475970 0.312459781 0.332801875 0.427913751 0.568990023 0.603736587 0.633395066 0.762608531 0.894882414 0.960553461 0.984810807 1.021320596 1.025249424 1.035701833 1.082038824 1.113606337 1.174054257 1.450087922</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="C"
                              id="a1"
                              x3="1.58088712"
                              y3="1.1693972"
                              z3="-0.03413457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57034284"
                              y3="2.03864552"
                              z3="-1.76875321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77528551"
                              y3="2.00796001"
                              z3="-0.69024401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7422049"
                              y3="1.18972116"
                              z3="-0.71767533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33255016"
                              y3="2.22840794"
                              z3="-2.51898297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.31204613"
                              y3="0.24827609"
                              z3="1.22306748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12207618"
                              y3="0.26333367"
                              z3="2.0951086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.35037418"
                              y3="-0.46293293"
                              z3="1.22311046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.5969757"
                              y3="2.37018904"
                              z3="-0.35372973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19572467"
                              y3="1.4556783"
                              z3="-0.23775145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61835247"
                              y3="2.96215057"
                              z3="0.57260457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98413714"
                              y3="2.96903609"
                              z3="-1.18593548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.91271706"
                              y3="0.37483781"
                              z3="-0.39987361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.25832052"
                              y3="0.61807738"
                              z3="0.61385293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.64709149"
                              y3="-0.68981462"
                              z3="-0.46624292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.7045188"
                              y3="0.59585726"
                              z3="-1.12316779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38143687"
                              y3="2.56336008"
                              z3="-1.74733181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5809,1.1694,-.0341;2.5703,2.0386,-1.7688;.7753,2.008,-.6902;2.7422,1.1897,-.7177;3.3326,2.2284,-2.519;1.312,.2483,1.2231;2.1221,.2633,2.0951;.3504,-.4629,1.2231;-.597,2.3702,-.3537;-1.1957,1.4557,-.2378;-.6184,2.9622,.5726;-.9841,2.969,-1.1859;3.9127,.3748,-.3999;4.2583,.6181,.6139;3.6471,-.6898,-.4662;4.7045,.5959,-1.1232;1.3814,2.5634,-1.7473;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.395726725998</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011536711363 0.003497426525 0.029054260921 0.007878651770</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007764314 -0.004475698 0.000403422 0.002090365 0.004524806 0.007171176 0.008682988 0.017349922 0.022024279 0.038609450 0.040426466 0.049284463 0.053368970 0.061575195 0.081383458 0.088344044 0.092974351 0.096950333 0.101947567 0.112235353 0.117124055 0.136170670 0.144126759 0.154689001 0.206360218 0.226119222 0.237251436 0.286733839 0.313412431 0.331789186 0.428153401 0.567120753 0.603261480 0.635746973 0.741132766 0.773165213 0.917288721 0.966596505 1.020612034 1.023660798 1.035631288 1.063424915 1.123690596 1.174047157 1.379836018</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="C"
                              id="a1"
                              x3="1.57943321"
                              y3="1.16005326"
                              z3="-0.03917328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57467243"
                              y3="2.03785413"
                              z3="-1.76316504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77330603"
                              y3="2.00094906"
                              z3="-0.69033849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74344456"
                              y3="1.18471253"
                              z3="-0.71799641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33507843"
                              y3="2.23395898"
                              z3="-2.51607805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.30228418"
                              y3="0.25431745"
                              z3="1.22082455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12447964"
                              y3="0.24613638"
                              z3="2.08914739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.32131992"
                              y3="-0.43501519"
                              z3="1.24030226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59623401"
                              y3="2.36629236"
                              z3="-0.35305764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19475249"
                              y3="1.45533934"
                              z3="-0.23443062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61367006"
                              y3="2.95871297"
                              z3="0.56862233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.9829958"
                              y3="2.96299876"
                              z3="-1.18444517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.91847928"
                              y3="0.37711938"
                              z3="-0.40325189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26451163"
                              y3="0.61993901"
                              z3="0.60889505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.65881749"
                              y3="-0.68564851"
                              z3="-0.47026506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.7062159"
                              y3="0.6032134"
                              z3="-1.12633112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38027146"
                              y3="2.56124725"
                              z3="-1.74533764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5794,1.1601,-.0392;2.5747,2.0379,-1.7632;.7733,2.0009,-.6903;2.7434,1.1847,-.718;3.3351,2.234,-2.5161;1.3023,.2543,1.2208;2.1245,.2461,2.0891;.3213,-.435,1.2403;-.5962,2.3663,-.3531;-1.1948,1.4553,-.2344;-.6137,2.9587,.5686;-.983,2.963,-1.1844;3.9185,.3771,-.4033;4.2645,.6199,.6089;3.6588,-.6856,-.4703;4.7062,.6032,-1.1263;1.3803,2.5612,-1.7453;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.396301860628</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006196679199 0.001565420226 0.044821065075 0.011362911052</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007768699 -0.005506730 0.000375403 0.001450789 0.004373365 0.007305717 0.008068246 0.017331014 0.021987545 0.035323488 0.040240930 0.048940647 0.053242144 0.061537057 0.081085916 0.088030031 0.092959058 0.096675544 0.102000035 0.111333104 0.117241858 0.137909497 0.145629031 0.162745279 0.207214407 0.223994553 0.238272219 0.290794139 0.309358167 0.328744157 0.421935396 0.476395739 0.581744716 0.608029874 0.625076229 0.761805389 0.915219510 0.982786497 1.022800948 1.028859115 1.036426195 1.061245923 1.148863601 1.173957579 1.372093867</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="C"
                              id="a1"
                              x3="1.57845738"
                              y3="1.14934641"
                              z3="-0.04324727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57705009"
                              y3="2.03791131"
                              z3="-1.76011778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77241654"
                              y3="1.99160131"
                              z3="-0.69358639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74481603"
                              y3="1.17983185"
                              z3="-0.71924579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34014548"
                              y3="2.24195918"
                              z3="-2.50851378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.29007103"
                              y3="0.25605805"
                              z3="1.22128245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12724407"
                              y3="0.22029711"
                              z3="2.07827964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.28056277"
                              y3="-0.39019413"
                              z3="1.26488315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59546057"
                              y3="2.36012185"
                              z3="-0.35301158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19554749"
                              y3="1.45166053"
                              z3="-0.22727504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60696474"
                              y3="2.95691545"
                              z3="0.56560212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98361554"
                              y3="2.95445259"
                              z3="-1.18501469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.92596863"
                              y3="0.37996332"
                              z3="-0.40753186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.27222147"
                              y3="0.62301026"
                              z3="0.60410778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.67576747"
                              y3="-0.68445942"
                              z3="-0.47714877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.71010737"
                              y3="0.61527964"
                              z3="-1.13156633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38142181"
                              y3="2.55842524"
                              z3="-1.74397469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5785,1.1493,-.0432;2.5771,2.0379,-1.7601;.7724,1.9916,-.6936;2.7448,1.1798,-.7192;3.3401,2.242,-2.5085;1.2901,.2561,1.2213;2.1272,.2203,2.0783;.2806,-.3902,1.2649;-.5955,2.3601,-.353;-1.1955,1.4517,-.2273;-.607,2.9569,.5656;-.9836,2.9545,-1.185;3.926,.38,-.4075;4.2722,.623,.6041;3.6758,-.6845,-.4771;4.7101,.6153,-1.1316;1.3814,2.5584,-1.744;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.396963959780</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005361474289 0.001360633793 0.068671313552 0.016388227843</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007788574 -0.006161604 0.000299986 0.001189525 0.004393033 0.007676388 0.010227882 0.017486189 0.022129783 0.034193336 0.040409393 0.048894101 0.053244165 0.061548322 0.080183103 0.088195303 0.092755312 0.096561407 0.102142576 0.110726370 0.116712960 0.139170119 0.145523942 0.161542307 0.205740574 0.223175850 0.238465330 0.288032719 0.301202280 0.326978750 0.398275839 0.437595831 0.576979375 0.605888570 0.661312369 0.762088125 0.915229290 0.975222240 1.019215753 1.024276790 1.037092161 1.060292720 1.141439717 1.174669751 1.375356290</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="C"
                              id="a1"
                              x3="1.57856294"
                              y3="1.13860116"
                              z3="-0.04623387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58005408"
                              y3="2.03793398"
                              z3="-1.75527158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77211635"
                              y3="1.98169522"
                              z3="-0.69685333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7472248"
                              y3="1.1758238"
                              z3="-0.71948558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.3445789"
                              y3="2.24910452"
                              z3="-2.49995347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.2770855"
                              y3="0.2587265"
                              z3="1.2230395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13608095"
                              y3="0.17331908"
                              z3="2.05473666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.2255023"
                              y3="-0.32152282"
                              z3="1.29844828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59448681"
                              y3="2.3518864"
                              z3="-0.35390728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19416827"
                              y3="1.44489745"
                              z3="-0.2200402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60138183"
                              y3="2.95336195"
                              z3="0.56129863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98527992"
                              y3="2.94195656"
                              z3="-1.18779035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.93541601"
                              y3="0.38483456"
                              z3="-0.41163112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.28307748"
                              y3="0.62832149"
                              z3="0.59919649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.69445576"
                              y3="-0.6809344"
                              z3="-0.48287929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.71435756"
                              y3="0.62938546"
                              z3="-1.13791619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38146601"
                              y3="2.55478963"
                              z3="-1.74083614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5786,1.1386,-.0462;2.5801,2.0379,-1.7553;.7721,1.9817,-.6969;2.7472,1.1758,-.7195;3.3446,2.2491,-2.5;1.2771,.2587,1.223;2.1361,.1733,2.0547;.2255,-.3215,1.2984;-.5945,2.3519,-.3539;-1.1942,1.4449,-.22;-.6014,2.9534,.5613;-.9853,2.942,-1.1878;3.9354,.3848,-.4116;4.2831,.6283,.5992;3.6945,-.6809,-.4829;4.7144,.6294,-1.1379;1.3815,2.5548,-1.7408;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.397840604579</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007132625576 0.001699263135 0.056408646249 0.023637015953</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.019304041 -0.007773337 0.000449429 0.001339146 0.004409613 0.004948017 0.007884189 0.017322594 0.022118861 0.035825586 0.040863190 0.049592252 0.053255736 0.061564875 0.080658066 0.089019992 0.092652461 0.097165293 0.102527444 0.114514946 0.116111897 0.141933933 0.146123065 0.160819963 0.205067919 0.223635801 0.239503212 0.284599761 0.304385523 0.333725644 0.376326545 0.451080234 0.571129521 0.604252005 0.646610648 0.762230054 0.911486745 0.970772014 1.011666959 1.023924937 1.038827791 1.058855794 1.133479089 1.174284108 1.373074296</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="C"
                              id="a1"
                              x3="1.56040014"
                              y3="1.11007635"
                              z3="-0.07265948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.5865201"
                              y3="2.03160153"
                              z3="-1.76678625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.76660437"
                              y3="1.96116898"
                              z3="-0.71807517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74094215"
                              y3="1.1507829"
                              z3="-0.73588451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.38268437"
                              y3="2.28998312"
                              z3="-2.45996775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23760316"
                              y3="0.25879939"
                              z3="1.22024263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.123873"
                              y3="0.17234707"
                              z3="2.07010198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.20572939"
                              y3="-0.26665453"
                              z3="1.33399384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59546916"
                              y3="2.34456929"
                              z3="-0.35074715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19933758"
                              y3="1.44372912"
                              z3="-0.16363155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.57393608"
                              y3="2.98102219"
                              z3="0.5545358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00246405"
                              y3="2.90882171"
                              z3="-1.1952473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.94181962"
                              y3="0.38205851"
                              z3="-0.42169743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26466226"
                              y3="0.60965714"
                              z3="0.59815432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.73765984"
                              y3="-0.69781088"
                              z3="-0.52737409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73310867"
                              y3="0.66932613"
                              z3="-1.13449217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38426161"
                              y3="2.55270253"
                              z3="-1.74654456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5604,1.1101,-.0727;2.5865,2.0316,-1.7668;.7666,1.9612,-.7181;2.7409,1.1508,-.7359;3.3827,2.29,-2.46;1.2376,.2588,1.2202;2.1239,.1723,2.0701;.2057,-.2667,1.334;-.5955,2.3446,-.3507;-1.1993,1.4437,-.1636;-.5739,2.981,.5545;-1.0025,2.9088,-1.1952;3.9418,.3821,-.4217;4.2647,.6097,.5982;3.7377,-.6978,-.5274;4.7331,.6693,-1.1345;1.3843,2.5527,-1.7465;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.396837556403</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.059320812579 0.012200837385 0.026582650372 0.007878902609</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007773163 0.000249760 0.001275952 0.003447901 0.004465865 0.007714892 0.017303696 0.019632668 0.022130366 0.037737496 0.040899679 0.049683398 0.053314708 0.061573200 0.081283571 0.089461851 0.093263278 0.097548074 0.102608833 0.116082418 0.116338710 0.144230306 0.146246844 0.171050169 0.209197702 0.224263838 0.239837852 0.291494141 0.314451837 0.340169887 0.451225724 0.556073531 0.604166092 0.644938226 0.720811122 0.762185074 0.932364058 0.975547485 1.020637246 1.032237654 1.039382087 1.073010351 1.154047073 1.178665364 1.381637558</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="C"
                              id="a1"
                              x3="1.56919709"
                              y3="1.11039999"
                              z3="-0.06708594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58480415"
                              y3="2.03548499"
                              z3="-1.75774083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7674398"
                              y3="1.9612822"
                              z3="-0.71296471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74376186"
                              y3="1.15654697"
                              z3="-0.7329416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37349855"
                              y3="2.28205469"
                              z3="-2.46624501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25576577"
                              y3="0.26064678"
                              z3="1.22141223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12559037"
                              y3="0.15133392"
                              z3="2.04853705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.17914674"
                              y3="-0.24802067"
                              z3="1.34447552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59359241"
                              y3="2.34346719"
                              z3="-0.35200152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19321124"
                              y3="1.44082171"
                              z3="-0.16884224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.57627422"
                              y3="2.97587195"
                              z3="0.54882011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00349263"
                              y3="2.90599474"
                              z3="-1.19650066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.94414636"
                              y3="0.38430863"
                              z3="-0.42305285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26761345"
                              y3="0.61210195"
                              z3="0.59958809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.73322519"
                              y3="-0.68991391"
                              z3="-0.52479151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73211113"
                              y3="0.66799878"
                              z3="-1.13288482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38493186"
                              y3="2.55180065"
                              z3="-1.74386013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5692,1.1104,-.0671;2.5848,2.0355,-1.7577;.7674,1.9613,-.713;2.7438,1.1565,-.7329;3.3735,2.2821,-2.4662;1.2558,.2606,1.2214;2.1256,.1513,2.0485;.1791,-.248,1.3445;-.5936,2.3435,-.352;-1.1932,1.4408,-.1688;-.5763,2.9759,.5488;-1.0035,2.906,-1.1965;3.9441,.3843,-.4231;4.2676,.6121,.5996;3.7332,-.6899,-.5248;4.7321,.668,-1.1329;1.3849,2.5518,-1.7439;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.398524536767</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007042862201 0.002517685214 0.047057778589 0.011363424084</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007774235 0.000235616 0.000985070 0.003264908 0.004460127 0.007553788 0.017230258 0.019595887 0.022125595 0.037821069 0.040784494 0.049492877 0.052817650 0.061330077 0.080652242 0.089481645 0.093175183 0.097451505 0.102596163 0.116076790 0.116422601 0.139131282 0.145002547 0.172150026 0.200139723 0.224314431 0.237681546 0.287571650 0.314468517 0.340409641 0.444516407 0.549289569 0.599207836 0.641642810 0.711735442 0.762920558 0.917153757 0.969226703 1.011701387 1.022905116 1.038588516 1.057749309 1.138782962 1.176236889 1.378404508</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="C"
                              id="a1"
                              x3="1.573112"
                              y3="1.10936669"
                              z3="-0.06167296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58663343"
                              y3="2.03836045"
                              z3="-1.74839312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.76898856"
                              y3="1.9585051"
                              z3="-0.70991873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.74785027"
                              y3="1.16009689"
                              z3="-0.72732074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36307459"
                              y3="2.27681892"
                              z3="-2.47055926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24989413"
                              y3="0.26521544"
                              z3="1.22387689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13401226"
                              y3="0.11113272"
                              z3="2.02446335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.1506298"
                              y3="-0.20096289"
                              z3="1.35958876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59181777"
                              y3="2.33830087"
                              z3="-0.3535391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18565541"
                              y3="1.43663865"
                              z3="-0.16822528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.57700394"
                              y3="2.97325932"
                              z3="0.53971175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00385822"
                              y3="2.89531282"
                              z3="-1.1999264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.94932688"
                              y3="0.38739643"
                              z3="-0.42367624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.27539813"
                              y3="0.61073345"
                              z3="0.59859309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.73867769"
                              y3="-0.68245751"
                              z3="-0.52906372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73183859"
                              y3="0.67534839"
                              z3="-1.13160005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38356081"
                              y3="2.54911482"
                              z3="-1.73841707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5731,1.1094,-.0617;2.5866,2.0384,-1.7484;.769,1.9585,-.7099;2.7479,1.1601,-.7273;3.3631,2.2768,-2.4706;1.2499,.2652,1.2239;2.134,.1111,2.0245;.1506,-.201,1.3596;-.5918,2.3383,-.3535;-1.1857,1.4366,-.1682;-.577,2.9733,.5397;-1.0039,2.8953,-1.1999;3.9493,.3874,-.4237;4.2754,.6107,.5986;3.7387,-.6825,-.5291;4.7318,.6753,-1.1316;1.3836,2.5491,-1.7384;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.399124679582</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005060191182 0.001456054444 0.071248303320 0.016388578334</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007767513 0.000235453 0.001178024 0.003255158 0.004516338 0.007676574 0.017122249 0.019234166 0.022125871 0.038120741 0.041586347 0.050477267 0.053091835 0.061058393 0.081907714 0.089589369 0.093294281 0.097223492 0.102540803 0.115766016 0.118700807 0.127653986 0.145924085 0.172073039 0.197583516 0.224338443 0.235366103 0.285476513 0.314227384 0.349293248 0.430232443 0.563837004 0.597857118 0.639547186 0.727063996 0.762968152 0.920622066 0.982254656 1.018528302 1.023281493 1.040182744 1.057401776 1.148213282 1.188414691 1.385280901</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="C"
                              id="a1"
                              x3="1.57472972"
                              y3="1.10615221"
                              z3="-0.05997408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58849832"
                              y3="2.03937886"
                              z3="-1.74428972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.76934713"
                              y3="1.95347359"
                              z3="-0.70912419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75122317"
                              y3="1.16147525"
                              z3="-0.72389633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36500543"
                              y3="2.28021871"
                              z3="-2.4668253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24263646"
                              y3="0.26616747"
                              z3="1.22324588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.14397655"
                              y3="0.05022745"
                              z3="1.9973439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.1098919"
                              y3="-0.12971458"
                              z3="1.38820807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59246879"
                              y3="2.33062688"
                              z3="-0.35508352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18147055"
                              y3="1.42844636"
                              z3="-0.15500617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.5763636"
                              y3="2.97889737"
                              z3="0.52965158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00782683"
                              y3="2.87551505"
                              z3="-1.20854379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.95579611"
                              y3="0.39223978"
                              z3="-0.42471402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.28457476"
                              y3="0.6119363"
                              z3="0.59687217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74900935"
                              y3="-0.67720581"
                              z3="-0.53509544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73470784"
                              y3="0.68733107"
                              z3="-1.13303198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38339482"
                              y3="2.54701461"
                              z3="-1.7358159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5747,1.1062,-.06;2.5885,2.0394,-1.7443;.7693,1.9535,-.7091;2.7512,1.1615,-.7239;3.365,2.2802,-2.4668;1.2426,.2662,1.2232;2.144,.0502,1.9973;.1099,-.1297,1.3882;-.5925,2.3306,-.3551;-1.1815,1.4284,-.155;-.5764,2.9789,.5297;-1.0078,2.8755,-1.2085;3.9558,.3922,-.4247;4.2846,.6119,.5969;3.749,-.6772,-.5351;4.7347,.6873,-1.133;1.3834,2.547,-1.7358;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.399691733754</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010319530228 0.002795903207 0.088060014035 0.023634285631</array>
               <array dataType="xsd:double" dictRef="g: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="45">-0.007986022 0.000235569 0.003021308 0.003588973 0.004472327 0.007912634 0.014286726 0.017576581 0.022187333 0.037671335 0.041523624 0.050563929 0.053373930 0.060751258 0.082416027 0.089798758 0.093060370 0.097429084 0.102993705 0.115869217 0.118180639 0.145675358 0.148063758 0.167303054 0.200175503 0.224366243 0.232862627 0.287988925 0.314023234 0.344292392 0.433558897 0.559833068 0.603978948 0.640946457 0.753754903 0.808361832 0.924083145 0.980123395 1.017068104 1.026008553 1.039786008 1.058018599 1.145777146 1.182472052 1.372826367</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="C"
                              id="a1"
                              x3="1.58136061"
                              y3="1.11587293"
                              z3="-0.04511045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58234615"
                              y3="2.0296517"
                              z3="-1.74211967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77069935"
                              y3="1.95152877"
                              z3="-0.70441283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75495704"
                              y3="1.16785329"
                              z3="-0.71313466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34600373"
                              y3="2.25167713"
                              z3="-2.48506346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24601478"
                              y3="0.28344291"
                              z3="1.23602239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.14943222"
                              y3="-0.00754445"
                              z3="1.96709032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.09703749"
                              y3="-0.04165457"
                              z3="1.42883735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59370846"
                              y3="2.32187149"
                              z3="-0.36060238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18585678"
                              y3="1.4256248"
                              z3="-0.19197489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.58268276"
                              y3="2.94362044"
                              z3="0.53028837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.99815212"
                              y3="2.88983654"
                              z3="-1.19618695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96161734"
                              y3="0.39722276"
                              z3="-0.42381105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26861121"
                              y3="0.579835"
                              z3="0.61722992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76718661"
                              y3="-0.67436146"
                              z3="-0.58793367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.75332208"
                              y3="0.73676509"
                              z3="-1.10614846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.3764733"
                              y3="2.53093818"
                              z3="-1.73904871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5814,1.1159,-.0451;2.5823,2.0297,-1.7421;.7707,1.9515,-.7044;2.755,1.1679,-.7131;3.346,2.2517,-2.4851;1.246,.2834,1.236;2.1494,-.0075,1.9671;.097,-.0417,1.4288;-.5937,2.3219,-.3606;-1.1859,1.4256,-.192;-.5827,2.9436,.5303;-.9982,2.8898,-1.1962;3.9616,.3972,-.4238;4.2686,.5798,.6172;3.7672,-.6744,-.5879;4.7533,.7368,-1.1061;1.3765,2.5309,-1.739;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.400143205105</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.019461478579 0.004444475556 0.119509010941 0.027953888981</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000236348 0.003141001 0.003419370 0.004639396 0.007266493 0.010339794 0.015693003 0.017785092 0.022412457 0.037864889 0.041640381 0.050769655 0.054329447 0.062162149 0.083695308 0.090166252 0.093911859 0.097805848 0.103658204 0.116970292 0.121495438 0.146159628 0.167552415 0.178366448 0.210979040 0.224582453 0.250632474 0.291868775 0.314261993 0.366500909 0.512453005 0.563651981 0.641752229 0.682107799 0.851393188 0.908740681 0.954251064 1.010086832 1.020988744 1.047117047 1.058788440 1.113982685 1.156501296 1.344777860 1.440072156</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="C"
                              id="a1"
                              x3="1.58350929"
                              y3="1.11207872"
                              z3="-0.03911381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58321878"
                              y3="2.02597676"
                              z3="-1.73974325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.76863161"
                              y3="1.941672"
                              z3="-0.70370426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7593911"
                              y3="1.17026844"
                              z3="-0.70851719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34788908"
                              y3="2.25621347"
                              z3="-2.47939668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23876813"
                              y3="0.28995713"
                              z3="1.24405639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.17291013"
                              y3="-0.11741882"
                              z3="1.91764385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.0538674"
                              y3="0.07785444"
                              z3="1.49627844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59805338"
                              y3="2.31277395"
                              z3="-0.36593397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19240405"
                              y3="1.41655383"
                              z3="-0.18994337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.59166008"
                              y3="2.94648342"
                              z3="0.52073115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.99408336"
                              y3="2.87253454"
                              z3="-1.2153172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97210219"
                              y3="0.40661783"
                              z3="-0.42623999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.27169082"
                              y3="0.56664525"
                              z3="0.61898941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78475368"
                              y3="-0.65857429"
                              z3="-0.61098805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.76317129"
                              y3="0.762697"
                              z3="-1.09496185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37095918"
                              y3="2.5198469"
                              z3="-1.73991845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5835,1.1121,-.0391;2.5832,2.026,-1.7397;.7686,1.9417,-.7037;2.7594,1.1703,-.7085;3.3479,2.2562,-2.4794;1.2388,.29,1.2441;2.1729,-.1174,1.9176;.0539,.0779,1.4963;-.5981,2.3128,-.3659;-1.1924,1.4166,-.1899;-.5917,2.9465,.5207;-.9941,2.8725,-1.2153;3.9721,.4066,-.4262;4.2717,.5666,.619;3.7848,-.6586,-.611;4.7632,.7627,-1.095;1.371,2.5198,-1.7399;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.400380529990</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.029298894373 0.006639031909 0.052277965202 0.016307909964</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000240261 0.003200294 0.004489609 0.005301298 0.007424282 0.013913953 0.017525835 0.020538656 0.023214084 0.037797191 0.041635484 0.050730467 0.054330282 0.061642993 0.083121933 0.089977682 0.093550845 0.097806672 0.103174990 0.116681832 0.120997293 0.145926561 0.167440455 0.180946028 0.211813792 0.224543832 0.236495670 0.292102824 0.314666340 0.359718984 0.526416991 0.564039475 0.641729152 0.654732356 0.761416651 0.907819658 0.954213951 1.010785283 1.019845178 1.039868301 1.056505799 1.117352178 1.155604783 1.339917628 1.536448214</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="C"
                              id="a1"
                              x3="1.59127545"
                              y3="1.12691829"
                              z3="-0.03236739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58871206"
                              y3="2.03573229"
                              z3="-1.74003929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7761673"
                              y3="1.95601724"
                              z3="-0.69513274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.76564748"
                              y3="1.1811798"
                              z3="-0.70515505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.35074491"
                              y3="2.2565371"
                              z3="-2.48223227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.2420092"
                              y3="0.30166936"
                              z3="1.25250984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.1496385"
                              y3="-0.07346025"
                              z3="1.94738108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.0771485"
                              y3="0.06469085"
                              z3="1.49298308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59723728"
                              y3="2.30697843"
                              z3="-0.36594168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.17139923"
                              y3="1.39384721"
                              z3="-0.18561415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6102171"
                              y3="2.95105547"
                              z3="0.52017915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00166495"
                              y3="2.84850824"
                              z3="-1.23037587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96648741"
                              y3="0.3983667"
                              z3="-0.43392169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.25818129"
                              y3="0.51436728"
                              z3="0.62194444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76499038"
                              y3="-0.65856534"
                              z3="-0.65853546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.76700117"
                              y3="0.76651333"
                              z3="-1.08539915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37717669"
                              y3="2.53182457"
                              z3="-1.73636167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5913,1.1269,-.0324;2.5887,2.0357,-1.74;.7762,1.956,-.6951;2.7656,1.1812,-.7052;3.3507,2.2565,-2.4822;1.242,.3017,1.2525;2.1496,-.0735,1.9474;.0771,.0647,1.493;-.5972,2.307,-.3659;-1.1714,1.3938,-.1856;-.6102,2.9511,.5202;-1.0017,2.8485,-1.2304;3.9665,.3984,-.4339;4.2582,.5144,.6219;3.765,-.6586,-.6585;4.767,.7665,-1.0854;1.3772,2.5318,-1.7364;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.400871999130</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010140407525 0.003582582867 0.067614669236 0.023522616380</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000635017 0.003281505 0.004668909 0.005792362 0.007421102 0.014196592 0.017304170 0.021466931 0.022768159 0.040156967 0.043083677 0.052038771 0.054480071 0.061703715 0.083016604 0.090017363 0.093189580 0.098846017 0.102596470 0.115929437 0.117301084 0.145666361 0.167341005 0.176562417 0.209022424 0.217650953 0.230072319 0.292161131 0.315288866 0.362612189 0.467399112 0.577082236 0.625371148 0.664630980 0.737396953 0.918768549 0.957041824 1.013423232 1.019442585 1.032780738 1.061889913 1.098364457 1.165477291 1.259494489 1.442245616</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="C"
                              id="a1"
                              x3="1.58071379"
                              y3="1.11709193"
                              z3="-0.03879871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57446541"
                              y3="2.00378853"
                              z3="-1.75887746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.76551534"
                              y3="1.94135523"
                              z3="-0.70873371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75122971"
                              y3="1.15937573"
                              z3="-0.71636283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34224548"
                              y3="2.22735047"
                              z3="-2.49679785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24407753"
                              y3="0.289677"
                              z3="1.24606205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.14536179"
                              y3="-0.10334191"
                              z3="1.92697842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.09817088"
                              y3="0.05000783"
                              z3="1.48421301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.59889931"
                              y3="2.32304478"
                              z3="-0.36095786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21574145"
                              y3="1.42742658"
                              z3="-0.21039549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.58401162"
                              y3="2.93364994"
                              z3="0.55017162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98218021"
                              y3="2.91612291"
                              z3="-1.19412684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97286124"
                              y3="0.41096283"
                              z3="-0.42125202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24538732"
                              y3="0.56266683"
                              z3="0.62389138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.81410524"
                              y3="-0.65136945"
                              z3="-0.62459041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.77689521"
                              y3="0.79229816"
                              z3="-1.05793954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36446545"
                              y3="2.50207318"
                              z3="-1.75856259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5807,1.1171,-.0388;2.5745,2.0038,-1.7589;.7655,1.9414,-.7087;2.7512,1.1594,-.7164;3.3422,2.2274,-2.4968;1.2441,.2897,1.2461;2.1454,-.1033,1.927;.0982,.05,1.4842;-.5989,2.323,-.361;-1.2157,1.4274,-.2104;-.584,2.9336,.5502;-.9822,2.9161,-1.1941;3.9729,.411,-.4213;4.2454,.5627,.6239;3.8141,-.6514,-.6246;4.7769,.7923,-1.0579;1.3645,2.5021,-1.7586;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.401025490440</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007196441692 0.002046148816 0.065466075476 0.019449041321</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001927603 0.003695471 0.004614052 0.005279962 0.007376323 0.014476401 0.017124958 0.022086124 0.025826814 0.040054481 0.041733511 0.050345051 0.055020930 0.061699924 0.082902965 0.089956290 0.093213548 0.100594869 0.106470426 0.114376034 0.121337201 0.146070446 0.171360418 0.177167427 0.213882630 0.221668320 0.230694437 0.292369161 0.315225581 0.362466206 0.475302248 0.576599898 0.622638303 0.659774303 0.736090174 0.912510731 0.960657061 1.012765980 1.019286527 1.029043135 1.064452794 1.097135017 1.187005157 1.246039312 1.427794868</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="C"
                              id="a1"
                              x3="1.58420652"
                              y3="1.12471561"
                              z3="-0.03406159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57803352"
                              y3="2.00857498"
                              z3="-1.75782647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77036233"
                              y3="1.95088943"
                              z3="-0.70399404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75401584"
                              y3="1.16405267"
                              z3="-0.71451691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34724494"
                              y3="2.23469417"
                              z3="-2.49328203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25195697"
                              y3="0.30365157"
                              z3="1.25582846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.16039533"
                              y3="-0.12421712"
                              z3="1.90858019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.1000721"
                              y3="0.1154739"
                              z3="1.53936256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60138239"
                              y3="2.31448008"
                              z3="-0.36822166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19831513"
                              y3="1.40721714"
                              z3="-0.22312285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60713143"
                              y3="2.92364537"
                              z3="0.54274902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.9908242"
                              y3="2.89524775"
                              z3="-1.20819291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96730289"
                              y3="0.4042064"
                              z3="-0.42557312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.21763875"
                              y3="0.51054192"
                              z3="0.63596747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.80939937"
                              y3="-0.65248306"
                              z3="-0.67916408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.78371892"
                              y3="0.81348061"
                              z3="-1.03487379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36796748"
                              y3="2.50800915"
                              z3="-1.75573709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5842,1.1247,-.0341;2.578,2.0086,-1.7578;.7704,1.9509,-.704;2.754,1.1641,-.7145;3.3472,2.2347,-2.4933;1.252,.3037,1.2558;2.1604,-.1242,1.9086;.1001,.1155,1.5394;-.6014,2.3145,-.3682;-1.1983,1.4072,-.2231;-.6071,2.9236,.5427;-.9908,2.8952,-1.2082;3.9673,.4042,-.4256;4.2176,.5105,.636;3.8094,-.6525,-.6792;4.7837,.8135,-1.0349;1.368,2.508,-1.7557;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.401427309467</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004686022765 0.001440773012 0.122055329551 0.028052986555</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001856073 0.002536672 0.004005886 0.004920263 0.007465859 0.014699201 0.017497493 0.019255769 0.022599592 0.039995490 0.041646968 0.049860950 0.055043983 0.061771896 0.081671315 0.089915656 0.093077452 0.099816735 0.106240758 0.115139389 0.119090623 0.146020119 0.166343766 0.178597687 0.216884681 0.229669313 0.238676967 0.292148912 0.315383022 0.364319341 0.500317428 0.580168208 0.642346430 0.680064652 0.741103640 0.912687048 0.958858795 1.012725196 1.019640469 1.028905610 1.059582999 1.097322036 1.204946761 1.245715926 1.428880700</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="C"
                              id="a1"
                              x3="1.59354623"
                              y3="1.1386111"
                              z3="-0.024695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.5786161"
                              y3="2.00661176"
                              z3="-1.76251363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77468642"
                              y3="1.95525743"
                              z3="-0.70113324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.76280119"
                              y3="1.17645514"
                              z3="-0.70994205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34164544"
                              y3="2.22529259"
                              z3="-2.50554227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25684792"
                              y3="0.32145503"
                              z3="1.26493964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.16278641"
                              y3="-0.20230915"
                              z3="1.86993063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.09358899"
                              y3="0.23752923"
                              z3="1.60649109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60345789"
                              y3="2.30064482"
                              z3="-0.37314441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18975866"
                              y3="1.38276711"
                              z3="-0.251626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62551685"
                              y3="2.89514538"
                              z3="0.54869792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.99258562"
                              y3="2.88799563"
                              z3="-1.21118901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97007415"
                              y3="0.40887136"
                              z3="-0.42432441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.19879319"
                              y3="0.45708432"
                              z3="0.64935937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.81832545"
                              y3="-0.63343864"
                              z3="-0.73036996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.78871553"
                              y3="0.84356497"
                              z3="-0.99962722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36555379"
                              y3="2.50064248"
                              z3="-1.76139028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5935,1.1386,-.0247;2.5786,2.0066,-1.7625;.7747,1.9553,-.7011;2.7628,1.1765,-.7099;3.3416,2.2253,-2.5055;1.2568,.3215,1.2649;2.1628,-.2023,1.8699;.0936,.2375,1.6065;-.6035,2.3006,-.3731;-1.1898,1.3828,-.2516;-.6255,2.8951,.5487;-.9926,2.888,-1.2112;3.9701,.4089,-.4243;4.1988,.4571,.6494;3.8183,-.6334,-.7304;4.7887,.8436,-.9996;1.3656,2.5006,-1.7614;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.401622502788</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.014732529952 0.003835936259 0.018690893115 0.007232680026</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.002032515 0.002520871 0.004044497 0.005200171 0.007488046 0.014737437 0.017656183 0.022293274 0.027680002 0.039887173 0.041563418 0.050049885 0.054995232 0.061984333 0.081289184 0.090129508 0.094222983 0.100795316 0.106545103 0.114309885 0.120601245 0.146182201 0.164611798 0.180544977 0.216587139 0.229716147 0.242323716 0.292778413 0.315324289 0.365347679 0.518500016 0.578073364 0.640248704 0.669484901 0.734840346 0.911355401 0.958472222 1.013140057 1.021905216 1.029693688 1.070637156 1.131105673 1.205425211 1.306825409 1.462982071</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="C"
                              id="a1"
                              x3="1.58987087"
                              y3="1.13349307"
                              z3="-0.02722692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57481451"
                              y3="1.99936247"
                              z3="-1.76628354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77265528"
                              y3="1.95437244"
                              z3="-0.70077611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75677158"
                              y3="1.16677015"
                              z3="-0.71521043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.3371216"
                              y3="2.21503663"
                              z3="-2.51086864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25933782"
                              y3="0.3185524"
                              z3="1.26636763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.16436834"
                              y3="-0.19931544"
                              z3="1.86446246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.10863444"
                              y3="0.23018439"
                              z3="1.6135019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60393663"
                              y3="2.30665647"
                              z3="-0.37260162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19577244"
                              y3="1.39166816"
                              z3="-0.25789476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62701477"
                              y3="2.89584078"
                              z3="0.55253279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98688611"
                              y3="2.90047249"
                              z3="-1.20890945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96925974"
                              y3="0.4080772"
                              z3="-0.42335068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.18010229"
                              y3="0.45684352"
                              z3="0.65290691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.83344541"
                              y3="-0.6356045"
                              z3="-0.73860389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.79832831"
                              y3="0.8620078"
                              z3="-0.98166407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36356156"
                              y3="2.49776253"
                              z3="-1.76246039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5899,1.1335,-.0272;2.5748,1.9994,-1.7663;.7727,1.9544,-.7008;2.7568,1.1668,-.7152;3.3371,2.215,-2.5109;1.2593,.3186,1.2664;2.1644,-.1993,1.8645;.1086,.2302,1.6135;-.6039,2.3067,-.3726;-1.1958,1.3917,-.2579;-.627,2.8958,.5525;-.9869,2.9005,-1.2089;3.9693,.4081,-.4234;4.1801,.4568,.6529;3.8334,-.6356,-.7386;4.7983,.862,-.9817;1.3636,2.4978,-1.7625;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.401810262919</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007517556787 0.002065073664 0.035140011249 0.010431375979</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.002051205 0.002502616 0.003666914 0.005393300 0.007478837 0.014741015 0.017755749 0.022378616 0.032944212 0.039797149 0.041501294 0.050876912 0.054981845 0.061877092 0.080812582 0.090422475 0.095062496 0.100450405 0.106655250 0.111227126 0.121673155 0.147611790 0.151192397 0.180767418 0.200719490 0.222451864 0.230688467 0.292156358 0.315287284 0.366103880 0.422026093 0.571126554 0.620107913 0.658168484 0.729003845 0.907408625 0.958372720 1.010172570 1.023599916 1.029721097 1.067514539 1.135438879 1.188226542 1.250614898 1.417165578</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="C"
                              id="a1"
                              x3="1.58933067"
                              y3="1.13294428"
                              z3="-0.02788071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57249354"
                              y3="1.99373045"
                              z3="-1.7696933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7723969"
                              y3="1.95304422"
                              z3="-0.70274617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75469853"
                              y3="1.16255314"
                              z3="-0.71719042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34277963"
                              y3="2.21894948"
                              z3="-2.50527369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25852548"
                              y3="0.32487747"
                              z3="1.27077138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.15230172"
                              y3="-0.19774287"
                              z3="1.86065873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12089984"
                              y3="0.24982547"
                              z3="1.63122073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60492506"
                              y3="2.3025746"
                              z3="-0.37492491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.20334015"
                              y3="1.38846702"
                              z3="-0.29303477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63196498"
                              y3="2.86190525"
                              z3="0.5677508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.97815778"
                              y3="2.9258625"
                              z3="-1.19346504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96985982"
                              y3="0.40789764"
                              z3="-0.42394691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.18750539"
                              y3="0.46200113"
                              z3="0.64004537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.84151012"
                              y3="-0.6311518"
                              z3="-0.72913368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.78866369"
                              y3="0.85420067"
                              z3="-0.98322772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36208445"
                              y3="2.49224193"
                              z3="-1.76600852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5893,1.1329,-.0279;2.5725,1.9937,-1.7697;.7724,1.953,-.7027;2.7547,1.1626,-.7172;3.3428,2.2189,-2.5053;1.2585,.3249,1.2708;2.1523,-.1977,1.8607;.1209,.2498,1.6312;-.6049,2.3026,-.3749;-1.2033,1.3885,-.293;-.632,2.8619,.5678;-.9782,2.9259,-1.1935;3.9699,.4079,-.4239;4.1875,.462,.64;3.8415,-.6312,-.7291;4.7887,.8542,-.9832;1.3621,2.4922,-1.766;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.401790219430</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008905057301 0.002759813288 0.009852295801 0.003477060132</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.002065169 0.002347830 0.005340170 0.006042223 0.007624612 0.014759388 0.017956174 0.022357117 0.033433056 0.039738779 0.041753599 0.050955013 0.055163939 0.063781611 0.081802783 0.090409377 0.096371732 0.101005413 0.105881400 0.119041564 0.121366091 0.147757062 0.166266738 0.179216284 0.216701893 0.228303236 0.245884550 0.291775582 0.315204861 0.365714807 0.489639124 0.575144398 0.626427238 0.670408251 0.728207569 0.906934746 0.977465243 1.008371250 1.024452983 1.046041067 1.061008313 1.114987811 1.183563004 1.248490287 1.413202830</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="C"
                              id="a1"
                              x3="1.58908168"
                              y3="1.13242292"
                              z3="-0.02782091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57288107"
                              y3="1.99379731"
                              z3="-1.76868231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77145629"
                              y3="1.9512141"
                              z3="-0.70336691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75503963"
                              y3="1.16290091"
                              z3="-0.71678468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33900248"
                              y3="2.21443822"
                              z3="-2.50857135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25859312"
                              y3="0.32580485"
                              z3="1.27095685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.15615757"
                              y3="-0.20759517"
                              z3="1.85761474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11822533"
                              y3="0.2583186"
                              z3="1.63340234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60557765"
                              y3="2.30225841"
                              z3="-0.37519567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.20610013"
                              y3="1.38968828"
                              z3="-0.28975716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62994269"
                              y3="2.86467768"
                              z3="0.56554661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.9781318"
                              y3="2.92438521"
                              z3="-1.19410965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97109874"
                              y3="0.40898541"
                              z3="-0.42399905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.1821201"
                              y3="0.45801731"
                              z3="0.64692159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.84366793"
                              y3="-0.63227388"
                              z3="-0.73691639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.79566597"
                              y3="0.86365509"
                              z3="-0.97900295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36142418"
                              y3="2.4914853"
                              z3="-1.76631392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5891,1.1324,-.0278;2.5729,1.9938,-1.7687;.7715,1.9512,-.7034;2.755,1.1629,-.7168;3.339,2.2144,-2.5086;1.2586,.3258,1.271;2.1562,-.2076,1.8576;.1182,.2583,1.6334;-.6056,2.3023,-.3752;-1.2061,1.3897,-.2898;-.6299,2.8647,.5655;-.9781,2.9244,-1.1941;3.9711,.409,-.424;4.1821,.458,.6469;3.8437,-.6323,-.7369;4.7957,.8637,-.979;1.3614,2.4915,-1.7663;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.401925034404</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003093889595 0.000785524588 0.021117023165 0.005014702505</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001777591 0.002240019 0.005315374 0.006502988 0.007717717 0.014708442 0.017972431 0.022055703 0.033232491 0.039598889 0.041545628 0.051076173 0.054346248 0.060831376 0.081967814 0.087906174 0.095880512 0.101271708 0.106527794 0.119056634 0.122059986 0.147541462 0.165709860 0.189748981 0.216754866 0.228285107 0.239120785 0.290912346 0.315010966 0.359198994 0.497133298 0.574767189 0.626834610 0.663364830 0.721768892 0.853631040 0.934825836 1.006685945 1.019543051 1.025378774 1.057909696 1.129482193 1.178329088 1.200228523 1.413193870</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="C"
                              id="a1"
                              x3="1.58949332"
                              y3="1.13038603"
                              z3="-0.02854224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57225935"
                              y3="1.99263851"
                              z3="-1.76920454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77071081"
                              y3="1.94866274"
                              z3="-0.70346515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75552049"
                              y3="1.16227416"
                              z3="-0.7175302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33499345"
                              y3="2.21060125"
                              z3="-2.51276554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26082801"
                              y3="0.3249164"
                              z3="1.27067971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.1544183"
                              y3="-0.22130064"
                              z3="1.8501492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12022565"
                              y3="0.27943562"
                              z3="1.64259234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60624279"
                              y3="2.30112052"
                              z3="-0.37524221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.20905864"
                              y3="1.38990436"
                              z3="-0.29304468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63024539"
                              y3="2.86151884"
                              z3="0.56653144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.97621117"
                              y3="2.92630801"
                              z3="-1.1926686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97271987"
                              y3="0.4106167"
                              z3="-0.42316937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.17593304"
                              y3="0.45303858"
                              z3="0.65085682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.84860899"
                              y3="-0.62930312"
                              z3="-0.74496354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80095017"
                              y3="0.87241936"
                              z3="-0.96933742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35975834"
                              y3="2.48894325"
                              z3="-1.76695485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5895,1.1304,-.0285;2.5723,1.9926,-1.7692;.7707,1.9487,-.7035;2.7555,1.1623,-.7175;3.335,2.2106,-2.5128;1.2608,.3249,1.2707;2.1544,-.2213,1.8501;.1202,.2794,1.6426;-.6062,2.3011,-.3752;-1.2091,1.3899,-.293;-.6302,2.8615,.5665;-.9762,2.9263,-1.1927;3.9727,.4106,-.4232;4.1759,.453,.6509;3.8486,-.6293,-.745;4.801,.8724,-.9693;1.3598,2.4889,-1.767;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.401977670853</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002794678072 0.000792889563 0.032887492946 0.007232195423</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001378802 0.002381143 0.004978679 0.006306960 0.007399422 0.014754992 0.017849455 0.022546479 0.026570349 0.039518014 0.043168269 0.051232426 0.055082379 0.059099616 0.081795104 0.089654516 0.095343029 0.101235564 0.107135078 0.118016340 0.120662736 0.149381369 0.161897061 0.200628114 0.220124549 0.230105978 0.247628109 0.290301090 0.318014945 0.352888315 0.505337072 0.573207178 0.620653352 0.666842185 0.724309021 0.794544041 0.935576574 1.005398252 1.016178735 1.025701788 1.063274733 1.131702443 1.171787001 1.201921894 1.425735586</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="C"
                              id="a1"
                              x3="1.59069291"
                              y3="1.130794"
                              z3="-0.02682279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57113319"
                              y3="1.99036113"
                              z3="-1.76941752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77043707"
                              y3="1.94749408"
                              z3="-0.70256638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75619834"
                              y3="1.1628007"
                              z3="-0.71647282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33264852"
                              y3="2.20571161"
                              z3="-2.51528804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26044331"
                              y3="0.32893168"
                              z3="1.27352157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.14947445"
                              y3="-0.24479079"
                              z3="1.84242621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12535527"
                              y3="0.31232311"
                              z3="1.65526927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60713041"
                              y3="2.2985361"
                              z3="-0.37628891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21051794"
                              y3="1.3875618"
                              z3="-0.30195981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63317788"
                              y3="2.85274549"
                              z3="0.56845418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.97417294"
                              y3="2.92879872"
                              z3="-1.19090192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97467068"
                              y3="0.41285745"
                              z3="-0.42322293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.17243843"
                              y3="0.44461619"
                              z3="0.65307169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.85517004"
                              y3="-0.62506416"
                              z3="-0.75616319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80328168"
                              y3="0.8832981"
                              z3="-0.96144012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35771707"
                              y3="2.48520535"
                              z3="-1.76827732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5907,1.1308,-.0268;2.5711,1.9904,-1.7694;.7704,1.9475,-.7026;2.7562,1.1628,-.7165;3.3326,2.2057,-2.5153;1.2604,.3289,1.2735;2.1495,-.2448,1.8424;.1254,.3123,1.6553;-.6071,2.2985,-.3763;-1.2105,1.3876,-.302;-.6332,2.8527,.5685;-.9742,2.9288,-1.1909;3.9747,.4129,-.4232;4.1724,.4446,.6531;3.8552,-.6251,-.7562;4.8033,.8833,-.9614;1.3577,2.4852,-1.7683;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402028587702</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002939138901 0.000901323775 0.046242839086 0.010430362472</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001362811 0.002276271 0.004984195 0.006002924 0.007795743 0.015589001 0.018097434 0.021556241 0.026195537 0.039871052 0.043586801 0.051078767 0.054888082 0.060034561 0.082314316 0.089388612 0.095766989 0.101233201 0.107390843 0.118829797 0.121706485 0.149367663 0.163491005 0.211149280 0.228265764 0.230884232 0.257868606 0.290891569 0.323734809 0.350448393 0.531308900 0.576925474 0.649046331 0.663339000 0.758739787 0.802918026 0.946991087 1.010174327 1.015644840 1.025688706 1.067979878 1.133847962 1.181604246 1.213388463 1.431637468</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="C"
                              id="a1"
                              x3="1.59096346"
                              y3="1.126643"
                              z3="-0.02940212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57022587"
                              y3="1.98751569"
                              z3="-1.77226219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77039382"
                              y3="1.94376499"
                              z3="-0.70466025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75606374"
                              y3="1.15952647"
                              z3="-0.71981299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33225317"
                              y3="2.20631916"
                              z3="-2.51637836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26020199"
                              y3="0.33199702"
                              z3="1.27546875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.14092325"
                              y3="-0.26642592"
                              z3="1.82754895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12995176"
                              y3="0.35856595"
                              z3="1.68575902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60783408"
                              y3="2.2936997"
                              z3="-0.37772881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21465435"
                              y3="1.38339918"
                              z3="-0.31740867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63508353"
                              y3="2.83559257"
                              z3="0.57471572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.97072687"
                              y3="2.93595644"
                              z3="-1.18481872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.9767989"
                              y3="0.41410457"
                              z3="-0.42397357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.16385377"
                              y3="0.43564499"
                              z3="0.65434404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.86589465"
                              y3="-0.62084393"
                              z3="-0.76890455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80920037"
                              y3="0.8960281"
                              z3="-0.94796058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35623587"
                              y3="2.48069258"
                              z3="-1.77060452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.591,1.1266,-.0294;2.5702,1.9875,-1.7723;.7704,1.9438,-.7047;2.7561,1.1595,-.7198;3.3323,2.2063,-2.5164;1.2602,.332,1.2755;2.1409,-.2664,1.8275;.13,.3586,1.6858;-.6078,2.2937,-.3777;-1.2147,1.3834,-.3174;-.6351,2.8356,.5747;-.9707,2.936,-1.1848;3.9768,.4141,-.424;4.1639,.4356,.6543;3.8659,-.6208,-.7689;4.8092,.896,-.948;1.3562,2.4807,-1.7706;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402066338690</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003638427672 0.001097862694 0.016535937293 0.004260877764</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001824460 0.002438388 0.004902896 0.005986577 0.007791299 0.016623150 0.019163763 0.021607869 0.026249591 0.040140860 0.043880524 0.051191274 0.054937709 0.061171846 0.081743212 0.089380106 0.096684422 0.101246543 0.107739940 0.120304899 0.121174242 0.149553453 0.159176504 0.212252228 0.229881225 0.239979203 0.258244691 0.291672809 0.326173885 0.354809791 0.525167581 0.587496644 0.652005744 0.681722093 0.761525193 0.821565602 0.944935113 1.004127624 1.015754757 1.025754974 1.064571178 1.135966323 1.168731756 1.200151089 1.420520692</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="C"
                              id="a1"
                              x3="1.59180727"
                              y3="1.12896027"
                              z3="-0.02742429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56963843"
                              y3="1.98621049"
                              z3="-1.77300571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77025812"
                              y3="1.94364706"
                              z3="-0.70412312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75659481"
                              y3="1.16060032"
                              z3="-0.71874829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33134933"
                              y3="2.2051745"
                              z3="-2.51773065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26215704"
                              y3="0.33524546"
                              z3="1.27784792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.13645249"
                              y3="-0.27506421"
                              z3="1.8239976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13831933"
                              y3="0.37510189"
                              z3="1.693478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60881058"
                              y3="2.29159038"
                              z3="-0.37885176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21618869"
                              y3="1.38130701"
                              z3="-0.32604363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63857069"
                              y3="2.82759607"
                              z3="0.57650419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.96892962"
                              y3="2.9392001"
                              z3="-1.18287548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97691777"
                              y3="0.41457187"
                              z3="-0.4237876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.16122065"
                              y3="0.4279213"
                              z3="0.65554913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.86812256"
                              y3="-0.61804947"
                              z3="-0.7762566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80913732"
                              y3="0.89994202"
                              z3="-0.94238245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35518628"
                              y3="2.4782255"
                              z3="-1.77222609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5918,1.129,-.0274;2.5696,1.9862,-1.773;.7703,1.9436,-.7041;2.7566,1.1606,-.7187;3.3313,2.2052,-2.5177;1.2622,.3352,1.2778;2.1365,-.2751,1.824;.1383,.3751,1.6935;-.6088,2.2916,-.3789;-1.2162,1.3813,-.326;-.6386,2.8276,.5765;-.9689,2.9392,-1.1829;3.9769,.4146,-.4238;4.1612,.4279,.6555;3.8681,-.618,-.7763;4.8091,.8999,-.9424;1.3552,2.4782,-1.7722;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402090446138</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001789291142 0.000547901593 0.021387516964 0.005712533990</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001529164 0.002282271 0.004910778 0.006004569 0.007750390 0.016459023 0.020940490 0.021997517 0.025750453 0.040604627 0.043589748 0.050309905 0.054748787 0.064127049 0.082085889 0.089229567 0.098157793 0.101164681 0.107653541 0.116967778 0.125332111 0.150345518 0.152903906 0.212189534 0.228143882 0.232261205 0.243460297 0.291098425 0.324897169 0.350842582 0.462449009 0.579049031 0.636232069 0.667868743 0.757660344 0.802065918 0.950375280 1.001029955 1.017122045 1.025679810 1.045873243 1.164357586 1.168819332 1.200302811 1.411051567</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="C"
                              id="a1"
                              x3="1.59182784"
                              y3="1.12997466"
                              z3="-0.02604201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56873898"
                              y3="1.98341262"
                              z3="-1.77434338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77069666"
                              y3="1.94462954"
                              z3="-0.70328581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75543005"
                              y3="1.15833135"
                              z3="-0.71926681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33083199"
                              y3="2.20070113"
                              z3="-2.5192799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26051298"
                              y3="0.33866252"
                              z3="1.28074562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12933348"
                              y3="-0.29207453"
                              z3="1.81580037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14375465"
                              y3="0.39648941"
                              z3="1.70755678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60924908"
                              y3="2.29034586"
                              z3="-0.3795171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21651714"
                              y3="1.37948792"
                              z3="-0.33813762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64277818"
                              y3="2.8171482"
                              z3="0.58094765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.9663995"
                              y3="2.94527134"
                              z3="-1.17957943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97785616"
                              y3="0.41537654"
                              z3="-0.42388746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.16071388"
                              y3="0.42785377"
                              z3="0.65290177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.87618682"
                              y3="-0.61594384"
                              z3="-0.77900593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.8089638"
                              y3="0.90643512"
                              z3="-0.93820585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35475839"
                              y3="2.47607894"
                              z3="-1.7734797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5918,1.13,-.026;2.5687,1.9834,-1.7743;.7707,1.9446,-.7033;2.7554,1.1583,-.7193;3.3308,2.2007,-2.5193;1.2605,.3387,1.2807;2.1293,-.2921,1.8158;.1438,.3965,1.7076;-.6092,2.2903,-.3795;-1.2165,1.3795,-.3381;-.6428,2.8171,.5809;-.9664,2.9453,-1.1796;3.9779,.4154,-.4239;4.1607,.4279,.6529;3.8762,-.6159,-.779;4.809,.9064,-.9382;1.3548,2.4761,-1.7735;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402099550845</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003036570628 0.000731606908 0.009069033775 0.002818778450</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001285770 0.002405983 0.004872749 0.006122625 0.008448989 0.017438861 0.021086241 0.022652286 0.025327136 0.040380620 0.044377727 0.049754305 0.054939634 0.063589716 0.081761787 0.088152906 0.098503848 0.104089258 0.107677333 0.113762994 0.126847089 0.143288072 0.152996000 0.212083553 0.226172545 0.238127704 0.242533631 0.292133361 0.325598839 0.344166345 0.426445613 0.576056579 0.629298873 0.670458255 0.757329812 0.947848644 0.964389156 1.001550454 1.019988532 1.029997419 1.084691441 1.168137396 1.185561024 1.235939259 1.412533660</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="C"
                              id="a1"
                              x3="1.59192999"
                              y3="1.13047685"
                              z3="-0.0262526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.5687269"
                              y3="1.9835706"
                              z3="-1.77463829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77035282"
                              y3="1.94422279"
                              z3="-0.70415083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7558764"
                              y3="1.15954657"
                              z3="-0.71915156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33194103"
                              y3="2.20300629"
                              z3="-2.51810757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26240309"
                              y3="0.34030928"
                              z3="1.28163044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12947739"
                              y3="-0.29513194"
                              z3="1.8100319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.15003649"
                              y3="0.40497716"
                              z3="1.71662581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60994151"
                              y3="2.28896815"
                              z3="-0.3810343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21684942"
                              y3="1.37836173"
                              z3="-0.34013428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64405625"
                              y3="2.81485959"
                              z3="0.57931475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.96733702"
                              y3="2.94409544"
                              z3="-1.17994042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97716407"
                              y3="0.4152561"
                              z3="-0.42365551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.15640234"
                              y3="0.42119982"
                              z3="0.6555895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.87445349"
                              y3="-0.61408901"
                              z3="-0.78420011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80988962"
                              y3="0.9072573"
                              z3="-0.9335887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35419239"
                              y3="2.47529385"
                              z3="-1.77441704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5919,1.1305,-.0263;2.5687,1.9836,-1.7746;.7704,1.9442,-.7042;2.7559,1.1595,-.7192;3.3319,2.203,-2.5181;1.2624,.3403,1.2816;2.1295,-.2951,1.81;.15,.405,1.7166;-.6099,2.289,-.381;-1.2168,1.3784,-.3401;-.6441,2.8149,.5793;-.9673,2.9441,-1.1799;3.9772,.4153,-.4237;4.1564,.4212,.6556;3.8745,-.6141,-.7842;4.8099,.9073,-.9336;1.3542,2.4753,-1.7744;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402106327289</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001903340267 0.000451445369 0.007559609601 0.001776106581</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001283683 0.002385564 0.004756901 0.005851595 0.009187394 0.017294029 0.021046583 0.022682465 0.024112983 0.040263287 0.044400178 0.048825110 0.054683677 0.062603991 0.082147662 0.084407941 0.098479329 0.104753029 0.107961405 0.110260300 0.129005386 0.147129239 0.157786781 0.219021036 0.228103879 0.238479867 0.247086137 0.292197044 0.327048868 0.343048715 0.420672741 0.596323808 0.627384393 0.663966923 0.765753900 0.936477491 0.952088239 0.998177676 1.021185588 1.033035966 1.085987139 1.163956734 1.198825469 1.262685196 1.413239479</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="C"
                              id="a1"
                              x3="1.59197081"
                              y3="1.13092877"
                              z3="-0.0257122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56838044"
                              y3="1.9826707"
                              z3="-1.77496325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77032109"
                              y3="1.94421157"
                              z3="-0.70405777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75575891"
                              y3="1.15936924"
                              z3="-0.71881775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33092135"
                              y3="2.20133594"
                              z3="-2.51905029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26220079"
                              y3="0.33953977"
                              z3="1.28125554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12599259"
                              y3="-0.30269155"
                              z3="1.80575502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.15117013"
                              y3="0.41062659"
                              z3="1.71964481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60995131"
                              y3="2.28910615"
                              z3="-0.38097652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21715187"
                              y3="1.37876698"
                              z3="-0.33938443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64377028"
                              y3="2.8155467"
                              z3="0.57902569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.96740403"
                              y3="2.94377351"
                              z3="-1.18012991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97782842"
                              y3="0.41624852"
                              z3="-0.42288473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.15688657"
                              y3="0.42231339"
                              z3="0.65588246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.87752271"
                              y3="-0.61345181"
                              z3="-0.78437137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.81010667"
                              y3="0.90964487"
                              z3="-0.93235933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.3538788"
                              y3="2.47424123"
                              z3="-1.77493481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.592,1.1309,-.0257;2.5684,1.9827,-1.775;.7703,1.9442,-.7041;2.7558,1.1594,-.7188;3.3309,2.2013,-2.5191;1.2622,.3395,1.2813;2.126,-.3027,1.8058;.1512,.4106,1.7196;-.61,2.2891,-.381;-1.2172,1.3788,-.3394;-.6438,2.8155,.579;-.9674,2.9438,-1.1801;3.9778,.4162,-.4229;4.1569,.4223,.6559;3.8775,-.6135,-.7844;4.8101,.9096,-.9324;1.3539,2.4742,-1.7749;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402110672696</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001085456281 0.000322284639 0.010504894824 0.002561428531</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001469230 0.002183847 0.004089948 0.005268899 0.009170359 0.013944697 0.018189739 0.021271067 0.023786543 0.039912024 0.044390262 0.047829560 0.053486874 0.061300886 0.080163800 0.083190541 0.101388325 0.104359658 0.108006840 0.121883393 0.132917053 0.147981661 0.158876934 0.222830165 0.236852530 0.237810779 0.247826750 0.292624215 0.328038489 0.351031770 0.416638935 0.582426562 0.621751413 0.649414791 0.766115901 0.810974629 0.950851483 0.986783272 1.021434107 1.043747274 1.108288949 1.147249802 1.188874734 1.238216446 1.412696617</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="C"
                              id="a1"
                              x3="1.5920835"
                              y3="1.13203599"
                              z3="-0.02510623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56824277"
                              y3="1.98255066"
                              z3="-1.77516888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77040012"
                              y3="1.9446988"
                              z3="-0.70405262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75576507"
                              y3="1.15982677"
                              z3="-0.71846839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.3306009"
                              y3="2.20114737"
                              z3="-2.51917571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26197606"
                              y3="0.33834317"
                              z3="1.28046507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.12270915"
                              y3="-0.31319644"
                              z3="1.79704787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.15316716"
                              y3="0.41376567"
                              z3="1.72414437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60994103"
                              y3="2.28949587"
                              z3="-0.3810695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21658599"
                              y3="1.37910907"
                              z3="-0.33499221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64306585"
                              y3="2.81985785"
                              z3="0.57671041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.96858175"
                              y3="2.94046231"
                              z3="-1.1825519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.9781198"
                              y3="0.41731195"
                              z3="-0.42177689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.15809177"
                              y3="0.42610794"
                              z3="0.65672954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.87764038"
                              y3="-0.61286057"
                              z3="-0.78034284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.81027091"
                              y3="0.90968241"
                              z3="-0.93300509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35376884"
                              y3="2.47384174"
                              z3="-1.77546583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5921,1.132,-.0251;2.5682,1.9826,-1.7752;.7704,1.9447,-.7041;2.7558,1.1598,-.7185;3.3306,2.2011,-2.5192;1.262,.3383,1.2805;2.1227,-.3132,1.797;.1532,.4138,1.7241;-.6099,2.2895,-.3811;-1.2166,1.3791,-.335;-.6431,2.8199,.5767;-.9686,2.9405,-1.1826;3.9781,.4173,-.4218;4.1581,.4261,.6567;3.8776,-.6129,-.7803;4.8103,.9097,-.933;1.3538,2.4738,-1.7755;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402120198740</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001456625273 0.000318004088 0.011697069712 0.003694055218</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.001651752 0.002104773 0.002855979 0.005096628 0.008207199 0.010722179 0.018065866 0.021127225 0.023797863 0.040015543 0.044283607 0.047374229 0.053102818 0.059724813 0.081573490 0.083554098 0.101840420 0.104734533 0.110321880 0.122911795 0.131822002 0.152303763 0.158401878 0.221309030 0.233414491 0.241011765 0.245741462 0.292821754 0.328644021 0.353154781 0.426591053 0.567173663 0.618418602 0.643592226 0.770147496 0.836233424 0.982449854 1.003341681 1.023898255 1.047992324 1.124204671 1.166097458 1.188895262 1.246705721 1.413447862</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="C"
                              id="a1"
                              x3="1.5920311"
                              y3="1.13363981"
                              z3="-0.02417579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56861841"
                              y3="1.98340907"
                              z3="-1.77443317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77057915"
                              y3="1.94587978"
                              z3="-0.70382123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75579234"
                              y3="1.16093014"
                              z3="-0.7174631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33164166"
                              y3="2.20239075"
                              z3="-2.51749991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26153449"
                              y3="0.33645553"
                              z3="1.27935929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.11988941"
                              y3="-0.32489351"
                              z3="1.78614713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.15425868"
                              y3="0.41354787"
                              z3="1.72814713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.61005811"
                              y3="2.29033852"
                              z3="-0.38136134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21497148"
                              y3="1.37913252"
                              z3="-0.32688774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64260289"
                              y3="2.82826037"
                              z3="0.57241098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.97128488"
                              y3="2.9340914"
                              z3="-1.18751819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97815349"
                              y3="0.41854222"
                              z3="-0.42020197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.16210256"
                              y3="0.43354935"
                              z3="0.65760327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.87569006"
                              y3="-0.61406028"
                              z3="-0.77331987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80916576"
                              y3="0.90652657"
                              z3="-0.93776588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35412204"
                              y3="2.47444044"
                              z3="-1.77529845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.592,1.1336,-.0242;2.5686,1.9834,-1.7744;.7706,1.9459,-.7038;2.7558,1.1609,-.7175;3.3316,2.2024,-2.5175;1.2615,.3365,1.2794;2.1199,-.3249,1.7861;.1543,.4135,1.7281;-.6101,2.2903,-.3814;-1.215,1.3791,-.3269;-.6426,2.8283,.5724;-.9713,2.9341,-1.1875;3.9782,.4185,-.4202;4.1621,.4335,.6576;3.8757,-.6141,-.7733;4.8092,.9065,-.9378;1.3541,2.4744,-1.7753;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402133204599</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001074029209 0.000280713853 0.014007388260 0.005327402006</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000927354 0.002239902 0.002695824 0.005069963 0.007274900 0.010015962 0.017946794 0.021752962 0.023993856 0.040603274 0.044252806 0.048482054 0.054626118 0.063234067 0.083100629 0.086651915 0.102363997 0.105147640 0.109459096 0.127145244 0.134669792 0.149844254 0.158407045 0.212447113 0.230739218 0.241464090 0.246097634 0.293083643 0.328471642 0.350754853 0.425480512 0.529728950 0.618946122 0.641976522 0.767824245 0.878809057 0.984271289 1.004123810 1.026706154 1.055205639 1.128108073 1.184080940 1.200697150 1.266372883 1.415504366</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="C"
                              id="a1"
                              x3="1.59208311"
                              y3="1.13478982"
                              z3="-0.02399158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56941594"
                              y3="1.98556189"
                              z3="-1.773299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77082319"
                              y3="1.94713566"
                              z3="-0.70354288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75620615"
                              y3="1.16249008"
                              z3="-0.71674018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33204516"
                              y3="2.20435136"
                              z3="-2.51655172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.26092744"
                              y3="0.3323209"
                              z3="1.27608835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.11661408"
                              y3="-0.33837722"
                              z3="1.77424416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.15407587"
                              y3="0.4098267"
                              z3="1.72746895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6097312"
                              y3="2.29167796"
                              z3="-0.38084764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.21193467"
                              y3="1.37951418"
                              z3="-0.31337124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64023105"
                              y3="2.84089786"
                              z3="0.56667963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.97551583"
                              y3="2.92476376"
                              z3="-1.19342046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97828257"
                              y3="0.42004801"
                              z3="-0.41825557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.1678976"
                              y3="0.44605173"
                              z3="0.65872853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.87073162"
                              y3="-0.61555402"
                              z3="-0.75931248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.8082301"
                              y3="0.90042492"
                              z3="-0.94540173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35474172"
                              y3="2.47625695"
                              z3="-1.77455396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5921,1.1348,-.024;2.5694,1.9856,-1.7733;.7708,1.9471,-.7035;2.7562,1.1625,-.7167;3.332,2.2044,-2.5166;1.2609,.3323,1.2761;2.1166,-.3384,1.7742;.1541,.4098,1.7275;-.6097,2.2917,-.3808;-1.2119,1.3795,-.3134;-.6402,2.8409,.5667;-.9755,2.9248,-1.1934;3.9783,.42,-.4183;4.1679,.4461,.6587;3.8707,-.6156,-.7593;4.8082,.9004,-.9454;1.3547,2.4763,-1.7746;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402148637756</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001596103803 0.000404225333 0.020170403710 0.007684076549</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000592101 0.002395337 0.002735940 0.005059105 0.006577501 0.009940399 0.018095988 0.021927814 0.024631546 0.040723132 0.044226997 0.048465868 0.054813841 0.063100513 0.083038801 0.087508077 0.102078904 0.105438960 0.110237656 0.126363679 0.135101477 0.151809591 0.158780580 0.209343191 0.229697869 0.242968405 0.251603861 0.293709090 0.328662048 0.352688473 0.420210120 0.517140506 0.616376511 0.640359976 0.768892040 0.896122476 0.984105734 1.014197263 1.036273661 1.052549759 1.168253768 1.184795199 1.230218169 1.324152301 1.464132572</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="C"
                              id="a1"
                              x3="1.59153856"
                              y3="1.13518884"
                              z3="-0.02403928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57089663"
                              y3="1.98939996"
                              z3="-1.7704905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77102458"
                              y3="1.94884174"
                              z3="-0.70284472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7564129"
                              y3="1.16424128"
                              z3="-0.71547923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33424409"
                              y3="2.20919338"
                              z3="-2.51263881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25966558"
                              y3="0.32624041"
                              z3="1.27187236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.11431331"
                              y3="-0.35206642"
                              z3="1.76082091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.1527463"
                              y3="0.40055097"
                              z3="1.72519779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60951125"
                              y3="2.29376324"
                              z3="-0.38055015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.20786744"
                              y3="1.38032428"
                              z3="-0.29470926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63825274"
                              y3="2.85920334"
                              z3="0.55789795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98108388"
                              y3="2.91139835"
                              z3="-1.20282672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97809437"
                              y3="0.42147352"
                              z3="-0.41599239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.17838858"
                              y3="0.46493682"
                              z3="0.65890953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.86294159"
                              y3="-0.61983864"
                              z3="-0.73914207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80494806"
                              y3="0.88925389"
                              z3="-0.95990117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35616256"
                              y3="2.48007563"
                              z3="-1.77216309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5915,1.1352,-.024;2.5709,1.9894,-1.7705;.771,1.9488,-.7028;2.7564,1.1642,-.7155;3.3342,2.2092,-2.5126;1.2597,.3262,1.2719;2.1143,-.3521,1.7608;.1527,.4006,1.7252;-.6095,2.2938,-.3806;-1.2079,1.3803,-.2947;-.6383,2.8592,.5579;-.9811,2.9114,-1.2028;3.9781,.4215,-.416;4.1784,.4649,.6589;3.8629,-.6198,-.7391;4.8049,.8893,-.9599;1.3562,2.4801,-1.7722;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402168255761</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002249493261 0.000528827382 0.031998873748 0.011082167816</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000440739 0.002452892 0.002714356 0.005055590 0.006220782 0.009858817 0.018151700 0.021912372 0.024822537 0.040694453 0.044128178 0.048366380 0.054954590 0.064703238 0.082900223 0.088140490 0.102157754 0.105922896 0.110230720 0.124426407 0.135421287 0.151823544 0.158826262 0.218872060 0.233104437 0.242955661 0.261984121 0.293915240 0.328612095 0.358747951 0.419957024 0.558503688 0.616660086 0.640292920 0.768711797 0.943290894 0.985826320 1.015680935 1.037485969 1.060688435 1.166685340 1.185479176 1.229141078 1.322885703 1.492991780</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="C"
                              id="a1"
                              x3="1.5907957"
                              y3="1.13470828"
                              z3="-0.0255998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57310969"
                              y3="1.99518604"
                              z3="-1.76719811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77141656"
                              y3="1.95084798"
                              z3="-0.7025468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75678029"
                              y3="1.16614849"
                              z3="-0.71501709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.33673594"
                              y3="2.21617224"
                              z3="-2.5085223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25730214"
                              y3="0.31651751"
                              z3="1.2640676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10973122"
                              y3="-0.37182071"
                              z3="1.74340367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.15017445"
                              y3="0.38906696"
                              z3="1.71854362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60860154"
                              y3="2.29637495"
                              z3="-0.37920607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.20114634"
                              y3="1.38154302"
                              z3="-0.26739626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63312245"
                              y3="2.88359228"
                              z3="0.54657029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.98972042"
                              y3="2.89269334"
                              z3="-1.21339115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97796873"
                              y3="0.42369083"
                              z3="-0.41274658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.19254328"
                              y3="0.49408492"
                              z3="0.65891798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.85156559"
                              y3="-0.62502409"
                              z3="-0.7071432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.80091362"
                              y3="0.87247849"
                              z3="-0.97974223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.35821535"
                              y3="2.48592005"
                              z3="-1.76907239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5908,1.1347,-.0256;2.5731,1.9952,-1.7672;.7714,1.9508,-.7025;2.7568,1.1661,-.715;3.3367,2.2162,-2.5085;1.2573,.3165,1.2641;2.1097,-.3718,1.7434;.1502,.3891,1.7185;-.6086,2.2964,-.3792;-1.2011,1.3815,-.2674;-.6331,2.8836,.5466;-.9897,2.8927,-1.2134;3.978,.4237,-.4127;4.1925,.4941,.6589;3.8516,-.625,-.7071;4.8009,.8725,-.9797;1.3582,2.4859,-1.7691;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402191402746</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002470905676 0.000761055655 0.045894253532 0.015827746302</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000538321 0.002415836 0.002775053 0.005140382 0.006075563 0.009861742 0.018234549 0.021886311 0.024694794 0.040614788 0.044048272 0.048201415 0.054567446 0.063650862 0.082730633 0.085557029 0.101354618 0.105267447 0.110265756 0.123183360 0.136835316 0.151718944 0.159102524 0.224980885 0.233727520 0.244117377 0.261993906 0.295390505 0.328554999 0.356661090 0.419015778 0.590600912 0.621382143 0.640888601 0.768228998 0.937685713 0.978342205 0.998313002 1.023717901 1.049514302 1.166482412 1.185792289 1.234802523 1.261017665 1.456722931</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="C"
                              id="a1"
                              x3="1.58836733"
                              y3="1.13152643"
                              z3="-0.02805671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57657501"
                              y3="2.00485408"
                              z3="-1.76001865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77110159"
                              y3="1.95282871"
                              z3="-0.70126065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7565475"
                              y3="1.16799168"
                              z3="-0.71364596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34188165"
                              y3="2.23015751"
                              z3="-2.49845808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25547927"
                              y3="0.30175266"
                              z3="1.25413026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10858394"
                              y3="-0.39412804"
                              z3="1.72111867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14919212"
                              y3="0.37032423"
                              z3="1.71265415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60853715"
                              y3="2.30029694"
                              z3="-0.37916312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.1937997"
                              y3="1.38534189"
                              z3="-0.23229988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63031344"
                              y3="2.91830977"
                              z3="0.52739865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.99992872"
                              y3="2.86630948"
                              z3="-1.23093095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97686618"
                              y3="0.42515636"
                              z3="-0.40909361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.21505545"
                              y3="0.53394134"
                              z3="0.65597913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.83435421"
                              y3="-0.63372815"
                              z3="-0.66124895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.79165364"
                              y3="0.84540047"
                              z3="-1.01105038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36158293"
                              y3="2.49584519"
                              z3="-1.76213276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5884,1.1315,-.0281;2.5766,2.0049,-1.76;.7711,1.9528,-.7013;2.7565,1.168,-.7136;3.3419,2.2302,-2.4985;1.2555,.3018,1.2541;2.1086,-.3941,1.7211;.1492,.3703,1.7127;-.6085,2.3003,-.3792;-1.1938,1.3853,-.2323;-.6303,2.9183,.5274;-.9999,2.8663,-1.2309;3.9769,.4252,-.4091;4.2151,.5339,.656;3.8344,-.6337,-.6612;4.7917,.8454,-1.0111;1.3616,2.4958,-1.7621;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402209771922</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004762874800 0.001241144333 0.010154879650 0.002803725898</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000805311 0.002411763 0.002822598 0.005088859 0.006087347 0.009884765 0.018204108 0.021867647 0.024285570 0.040503197 0.044015044 0.048147262 0.054398469 0.063073278 0.082387884 0.084085423 0.100926567 0.105214562 0.110393795 0.122871403 0.136493666 0.151773925 0.158993704 0.226647947 0.237430776 0.244318664 0.254072659 0.294480209 0.328795932 0.352435622 0.419458503 0.602896018 0.618770591 0.653650741 0.765950112 0.902665094 0.980790966 1.000356567 1.022968995 1.049166889 1.167453493 1.192200111 1.209005029 1.249558643 1.432357132</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="C"
                              id="a1"
                              x3="1.58758975"
                              y3="1.12905633"
                              z3="-0.03040968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57734767"
                              y3="2.00690109"
                              z3="-1.75909204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77104237"
                              y3="1.95255389"
                              z3="-0.70188692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75623718"
                              y3="1.16711141"
                              z3="-0.71498279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34353208"
                              y3="2.23386844"
                              z3="-2.49635432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25433394"
                              y3="0.29908667"
                              z3="1.25146244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10719981"
                              y3="-0.39817308"
                              z3="1.71890425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14986706"
                              y3="0.37317171"
                              z3="1.7120262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60836285"
                              y3="2.29988055"
                              z3="-0.37901648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19236067"
                              y3="1.38598886"
                              z3="-0.2298139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62925111"
                              y3="2.91856034"
                              z3="0.52563599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00180984"
                              y3="2.86363721"
                              z3="-1.2296569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97675915"
                              y3="0.42543282"
                              z3="-0.40872108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.21872534"
                              y3="0.54259467"
                              z3="0.65359884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.83211319"
                              y3="-0.63410127"
                              z3="-0.65109407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.78938448"
                              y3="0.83845476"
                              z3="-1.0157892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36231427"
                              y3="2.49815616"
                              z3="-1.76088918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5876,1.1291,-.0304;2.5773,2.0069,-1.7591;.771,1.9526,-.7019;2.7562,1.1671,-.715;3.3435,2.2339,-2.4964;1.2543,.2991,1.2515;2.1072,-.3982,1.7189;.1499,.3732,1.712;-.6084,2.2999,-.379;-1.1924,1.386,-.2298;-.6293,2.9186,.5256;-1.0018,2.8636,-1.2297;3.9768,.4254,-.4087;4.2187,.5426,.6536;3.8321,-.6341,-.6511;4.7894,.8385,-1.0158;1.3623,2.4982,-1.7609;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402235651899</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002198081410 0.000697071518 0.009283783030 0.004043596090</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000600061 0.002433016 0.002809884 0.004936730 0.005796193 0.010053260 0.017319975 0.021891673 0.022817859 0.040511761 0.043858123 0.048172319 0.054893552 0.062414961 0.082646887 0.084026859 0.100266252 0.105254801 0.109628698 0.123527639 0.133384577 0.151762217 0.158835585 0.200977644 0.229653137 0.239609538 0.245114929 0.293092144 0.328694368 0.346835580 0.424135358 0.579856508 0.617484889 0.645606518 0.757175360 0.803503926 0.989639459 1.001272709 1.023757514 1.052382388 1.167560234 1.177103968 1.196596489 1.252293881 1.400406498</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="C"
                              id="a1"
                              x3="1.58649436"
                              y3="1.12573487"
                              z3="-0.03272812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57841251"
                              y3="2.00981507"
                              z3="-1.75691146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77128081"
                              y3="1.9521676"
                              z3="-0.70242278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75590001"
                              y3="1.16602747"
                              z3="-0.71560501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.34674204"
                              y3="2.24116041"
                              z3="-2.49067448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25164479"
                              y3="0.29587697"
                              z3="1.24909642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10592975"
                              y3="-0.38988983"
                              z3="1.72705264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14767773"
                              y3="0.36716749"
                              z3="1.70575621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60797695"
                              y3="2.29939864"
                              z3="-0.37903787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.19112978"
                              y3="1.38645005"
                              z3="-0.22469868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62811931"
                              y3="2.92133107"
                              z3="0.52279358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00315383"
                              y3="2.8588247"
                              z3="-1.23054984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97648918"
                              y3="0.42396496"
                              z3="-0.41020859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.22533152"
                              y3="0.54871987"
                              z3="0.64796501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.83001372"
                              y3="-0.63658413"
                              z3="-0.64292115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.78511895"
                              y3="0.83017263"
                              z3="-1.02507299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36400631"
                              y3="2.50184271"
                              z3="-1.75791172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5865,1.1257,-.0327;2.5784,2.0098,-1.7569;.7713,1.9522,-.7024;2.7559,1.166,-.7156;3.3467,2.2412,-2.4907;1.2516,.2959,1.2491;2.1059,-.3899,1.7271;.1477,.3672,1.7058;-.608,2.2994,-.379;-1.1911,1.3865,-.2247;-.6281,2.9213,.5228;-1.0032,2.8588,-1.2305;3.9765,.424,-.4102;4.2253,.5487,.648;3.83,-.6366,-.6429;4.7851,.8302,-1.0251;1.364,2.5018,-1.7579;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402256408531</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001377864526 0.000450996385 0.015425647267 0.005831198827</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000535508 0.002345621 0.003097317 0.004903822 0.005899236 0.010041842 0.015089147 0.021776944 0.022324298 0.040224308 0.043634891 0.048108436 0.054489332 0.061317663 0.081704425 0.084317950 0.100287269 0.104307192 0.111493313 0.123249718 0.133526835 0.150945637 0.158330486 0.197408168 0.231496214 0.239709125 0.252069785 0.292293365 0.328479734 0.350364263 0.442461616 0.569679949 0.637978627 0.645488840 0.742804172 0.789993666 0.990185373 1.013992362 1.029468928 1.060682108 1.167087011 1.174730639 1.211530560 1.257043406 1.396710764</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="C"
                              id="a1"
                              x3="1.58460104"
                              y3="1.1215362"
                              z3="-0.03534064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58047321"
                              y3="2.01523263"
                              z3="-1.75259742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77080938"
                              y3="1.95136367"
                              z3="-0.70251064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75544118"
                              y3="1.16532792"
                              z3="-0.71582293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.35137298"
                              y3="2.25233764"
                              z3="-2.48237011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.25001702"
                              y3="0.29114618"
                              z3="1.24581825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10719111"
                              y3="-0.39461776"
                              z3="1.72466843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14717866"
                              y3="0.36809971"
                              z3="1.70586361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60854948"
                              y3="2.29872911"
                              z3="-0.3799841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.18942883"
                              y3="1.38642408"
                              z3="-0.21549629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6280178"
                              y3="2.929388"
                              z3="0.51563315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.00635456"
                              y3="2.84889282"
                              z3="-1.23627552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97578894"
                              y3="0.42293371"
                              z3="-0.41078332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.23485817"
                              y3="0.56159944"
                              z3="0.64341915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.82352878"
                              y3="-0.64029986"
                              z3="-0.6274955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.77969929"
                              y3="0.81690298"
                              z3="-1.03903556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36605269"
                              y3="2.5071841"
                              z3="-1.75376939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5846,1.1215,-.0353;2.5805,2.0152,-1.7526;.7708,1.9514,-.7025;2.7554,1.1653,-.7158;3.3514,2.2523,-2.4824;1.25,.2911,1.2458;2.1072,-.3946,1.7247;.1472,.3681,1.7059;-.6085,2.2987,-.38;-1.1894,1.3864,-.2155;-.628,2.9294,.5156;-1.0064,2.8489,-1.2363;3.9758,.4229,-.4108;4.2349,.5616,.6434;3.8235,-.6403,-.6275;4.7797,.8169,-1.039;1.3661,2.5072,-1.7538;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402271050863</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001066051177 0.000293202697 0.022603744367 0.008408974281</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000376284 0.002502677 0.003276898 0.005141832 0.005778377 0.010075863 0.015494035 0.021920437 0.022420921 0.040973303 0.044061245 0.048468451 0.054171211 0.061998861 0.082122058 0.084277432 0.100745659 0.104138433 0.112135788 0.125450261 0.132600743 0.157905650 0.160090247 0.205372952 0.234266591 0.239844562 0.251408265 0.295156700 0.328645150 0.351123302 0.469112199 0.584143932 0.636612276 0.687102638 0.749810325 0.778355298 0.995037655 1.012401890 1.027708113 1.066687867 1.163949749 1.188059450 1.206712718 1.259926654 1.400790324</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="C"
                              id="a1"
                              x3="1.58305488"
                              y3="1.1180378"
                              z3="-0.03870021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58335557"
                              y3="2.02229162"
                              z3="-1.7479246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77104927"
                              y3="1.95193382"
                              z3="-0.70289108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75541424"
                              y3="1.1654913"
                              z3="-0.71623616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.35604938"
                              y3="2.26319559"
                              z3="-2.47449378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24698956"
                              y3="0.28417968"
                              z3="1.2401456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10579318"
                              y3="-0.39535631"
                              z3="1.72404167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14353346"
                              y3="0.35672437"
                              z3="1.69671095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60810616"
                              y3="2.29913844"
                              z3="-0.37958284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.184487"
                              y3="1.38657671"
                              z3="-0.19715539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62477298"
                              y3="2.94418215"
                              z3="0.50667489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.01300378"
                              y3="2.83424689"
                              z3="-1.24277895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97505378"
                              y3="0.42212765"
                              z3="-0.41076181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.24780619"
                              y3="0.58136173"
                              z3="0.63826037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.81388606"
                              y3="-0.64523514"
                              z3="-0.60489176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.77401187"
                              y3="0.79870601"
                              z3="-1.05753359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.36903427"
                              y3="2.51457824"
                              z3="-1.74896214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5831,1.118,-.0387;2.5834,2.0223,-1.7479;.771,1.9519,-.7029;2.7554,1.1655,-.7162;3.356,2.2632,-2.4745;1.247,.2842,1.2401;2.1058,-.3954,1.724;.1435,.3567,1.6967;-.6081,2.2991,-.3796;-1.1845,1.3866,-.1972;-.6248,2.9442,.5067;-1.013,2.8342,-1.2428;3.9751,.4221,-.4108;4.2478,.5814,.6383;3.8139,-.6452,-.6049;4.774,.7987,-1.0575;1.369,2.5146,-1.749;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402284104841</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001106276916 0.000343749722 0.025804995503 0.010324526056</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000551792 0.002382934 0.003265120 0.005133912 0.006242520 0.010164678 0.015508890 0.021931436 0.022459753 0.041545365 0.044045111 0.048519438 0.054231918 0.061978086 0.082586990 0.084207011 0.100762417 0.104169537 0.111932166 0.126587496 0.131930635 0.157294239 0.160096013 0.204933289 0.231239643 0.239773322 0.256488142 0.294645763 0.328642612 0.353764738 0.470492213 0.596778473 0.638847498 0.690547848 0.770008582 0.792995564 0.997940220 1.018205175 1.043437528 1.094208247 1.162441535 1.179868755 1.219621361 1.264084123 1.401254059</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="C"
                              id="a1"
                              x3="1.58067849"
                              y3="1.11395719"
                              z3="-0.04104109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58674702"
                              y3="2.0314548"
                              z3="-1.73986622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77058699"
                              y3="1.95276741"
                              z3="-0.70141059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75513496"
                              y3="1.16629332"
                              z3="-0.71472766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36181794"
                              y3="2.27824854"
                              z3="-2.46219317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24655667"
                              y3="0.2758235"
                              z3="1.23534518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10931435"
                              y3="-0.39841324"
                              z3="1.71986934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14312271"
                              y3="0.34443882"
                              z3="1.69200818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60910963"
                              y3="2.30017525"
                              z3="-0.38116811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.17964741"
                              y3="1.38773059"
                              z3="-0.17764803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62701945"
                              y3="2.96481034"
                              z3="0.49182422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.01935446"
                              y3="2.81517257"
                              z3="-1.25596313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97334681"
                              y3="0.41988551"
                              z3="-0.41115483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26477751"
                              y3="0.60078702"
                              z3="0.63046103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.80048129"
                              y3="-0.65064947"
                              z3="-0.57908676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.76489609"
                              y3="0.77586044"
                              z3="-1.08020896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37233191"
                              y3="2.52383799"
                              z3="-1.74111825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5807,1.114,-.041;2.5867,2.0315,-1.7399;.7706,1.9528,-.7014;2.7551,1.1663,-.7147;3.3618,2.2782,-2.4622;1.2466,.2758,1.2353;2.1093,-.3984,1.7199;.1431,.3444,1.692;-.6091,2.3002,-.3812;-1.1796,1.3877,-.1776;-.627,2.9648,.4918;-1.0194,2.8152,-1.256;3.9733,.4199,-.4112;4.2648,.6008,.6305;3.8005,-.6506,-.5791;4.7649,.7759,-1.0802;1.3723,2.5238,-1.7411;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402289098096</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003892996872 0.000795520603 0.002355878268 0.000837986303</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000724617 0.002413487 0.003266588 0.005134639 0.006374655 0.010365632 0.015510015 0.021941429 0.022418734 0.041509958 0.044080677 0.048618289 0.054516051 0.062026253 0.082568222 0.084325009 0.100931347 0.104014859 0.111874098 0.126595582 0.131976323 0.157822503 0.160021469 0.205550987 0.231828797 0.242291230 0.257376519 0.294732697 0.328644349 0.348333323 0.470167044 0.588244898 0.644307545 0.705258176 0.747864676 0.790226327 0.998337007 1.017889323 1.035684127 1.115643313 1.164756929 1.184681698 1.253813676 1.328201357 1.409895267</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="C"
                              id="a1"
                              x3="1.5809885"
                              y3="1.1146604"
                              z3="-0.04100473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58651533"
                              y3="2.03085077"
                              z3="-1.74048534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77067098"
                              y3="1.95291636"
                              z3="-0.70171067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75524732"
                              y3="1.16651767"
                              z3="-0.71489521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36136415"
                              y3="2.276836"
                              z3="-2.46307801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24671472"
                              y3="0.27686551"
                              z3="1.23563223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10920462"
                              y3="-0.39757347"
                              z3="1.72039568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14278886"
                              y3="0.34448947"
                              z3="1.69142193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60900509"
                              y3="2.30000424"
                              z3="-0.381006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.17981303"
                              y3="1.387659"
                              z3="-0.17896848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62656662"
                              y3="2.96280904"
                              z3="0.49285779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.01926286"
                              y3="2.8166354"
                              z3="-1.25417802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97346249"
                              y3="0.42013126"
                              z3="-0.41105619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26348778"
                              y3="0.59928593"
                              z3="0.63037595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.8013326"
                              y3="-0.64933197"
                              z3="-0.58066699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.7654573"
                              y3="0.77628957"
                              z3="-1.07785308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37207475"
                              y3="2.52313537"
                              z3="-1.74185969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.581,1.1147,-.041;2.5865,2.0309,-1.7405;.7707,1.9529,-.7017;2.7552,1.1665,-.7149;3.3614,2.2768,-2.4631;1.2467,.2769,1.2356;2.1092,-.3976,1.7204;.1428,.3445,1.6914;-.609,2.3,-.381;-1.1798,1.3877,-.179;-.6266,2.9628,.4929;-1.0193,2.8166,-1.2542;3.9735,.4201,-.4111;4.2635,.5993,.6304;3.8013,-.6493,-.5807;4.7655,.7763,-1.0779;1.3721,2.5231,-1.7419;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402295259186</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001763227355 0.000449127818 0.005301530670 0.001400323600</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000258577 0.002554239 0.003299114 0.005084655 0.006451943 0.010370890 0.014845646 0.021799528 0.022158083 0.041621477 0.044057248 0.048258306 0.055010806 0.061436260 0.082573550 0.084789453 0.100755534 0.105699741 0.111392393 0.127394997 0.132778989 0.156980821 0.159632522 0.195524282 0.225655169 0.233183411 0.244487525 0.295050320 0.327514271 0.343930151 0.460976363 0.539720714 0.623728046 0.649649947 0.715875173 0.777111964 0.929253949 0.999127085 1.020947418 1.049688773 1.163472060 1.183732144 1.192779368 1.255961858 1.398723353</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="C"
                              id="a1"
                              x3="1.58135726"
                              y3="1.11586492"
                              z3="-0.04046807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58644378"
                              y3="2.03099892"
                              z3="-1.74055713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7709283"
                              y3="1.95362388"
                              z3="-0.70171782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75544003"
                              y3="1.1672268"
                              z3="-0.71452554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36168114"
                              y3="2.27720892"
                              z3="-2.46255109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24677919"
                              y3="0.27733076"
                              z3="1.23557549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10849145"
                              y3="-0.40010674"
                              z3="1.71738228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14189201"
                              y3="0.34237612"
                              z3="1.69091144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60892406"
                              y3="2.30009527"
                              z3="-0.38100883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.17935473"
                              y3="1.38847132"
                              z3="-0.17829393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62659436"
                              y3="2.96293311"
                              z3="0.49183059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.01980108"
                              y3="2.81569176"
                              z3="-1.25334116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97366349"
                              y3="0.42057288"
                              z3="-0.41063879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26608642"
                              y3="0.60267902"
                              z3="0.62892018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.80017235"
                              y3="-0.64867196"
                              z3="-0.57536546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.76427271"
                              y3="0.77270075"
                              z3="-1.08014741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.3721279"
                              y3="2.52318484"
                              z3="-1.74208358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5814,1.1159,-.0405;2.5864,2.031,-1.7406;.7709,1.9536,-.7017;2.7554,1.1672,-.7145;3.3617,2.2772,-2.4626;1.2468,.2773,1.2356;2.1085,-.4001,1.7174;.1419,.3424,1.6909;-.6089,2.3001,-.381;-1.1794,1.3885,-.1783;-.6266,2.9629,.4918;-1.0198,2.8157,-1.2533;3.9737,.4206,-.4106;4.2661,.6027,.6289;3.8002,-.6487,-.5754;4.7643,.7727,-1.0801;1.3721,2.5232,-1.7421;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402300965277</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000218044655 0.000097545881 0.006265570734 0.002019501910</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000176317 0.002597043 0.003299039 0.005379913 0.006340491 0.010156049 0.014689297 0.021965720 0.022207562 0.041847127 0.044064581 0.048584348 0.054507292 0.061041371 0.082119319 0.084788869 0.100838379 0.105598281 0.112020692 0.127504731 0.132623028 0.156642380 0.158512209 0.195887296 0.221395962 0.233249734 0.242575171 0.294962141 0.330080579 0.343032197 0.471940648 0.516445649 0.624906248 0.646074397 0.708539063 0.778192033 0.928935764 0.998647787 1.021179438 1.055920384 1.166715221 1.183468906 1.201194443 1.255791509 1.403106845</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="C"
                              id="a1"
                              x3="1.58127874"
                              y3="1.11589375"
                              z3="-0.04055259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58684768"
                              y3="2.03197821"
                              z3="-1.73993699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77106392"
                              y3="1.95405235"
                              z3="-0.70146881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75554313"
                              y3="1.16757325"
                              z3="-0.71438622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36192584"
                              y3="2.27825009"
                              z3="-2.46189824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24629492"
                              y3="0.2755764"
                              z3="1.23422079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10756027"
                              y3="-0.40339238"
                              z3="1.71447389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14117935"
                              y3="0.33984835"
                              z3="1.68930784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60876004"
                              y3="2.30062338"
                              z3="-0.38073249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.17818727"
                              y3="1.38921933"
                              z3="-0.17371675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62602929"
                              y3="2.9669281"
                              z3="0.48964524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.02101445"
                              y3="2.81228244"
                              z3="-1.25483156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97374795"
                              y3="0.42110302"
                              z3="-0.41007097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.26909557"
                              y3="0.60795083"
                              z3="0.62770875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.7986222"
                              y3="-0.64865385"
                              z3="-0.56909988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.76297249"
                              y3="0.76871314"
                              z3="-1.08334466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37252078"
                              y3="2.52423415"
                              z3="-1.74139618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5813,1.1159,-.0406;2.5868,2.032,-1.7399;.7711,1.9541,-.7015;2.7555,1.1676,-.7144;3.3619,2.2783,-2.4619;1.2463,.2756,1.2342;2.1076,-.4034,1.7145;.1412,.3398,1.6893;-.6088,2.3006,-.3807;-1.1782,1.3892,-.1737;-.626,2.9669,.4896;-1.021,2.8123,-1.2548;3.9737,.4211,-.4101;4.2691,.608,.6277;3.7986,-.6487,-.5691;4.763,.7687,-1.0833;1.3725,2.5242,-1.7414;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402304012963</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000156685080 0.000060414247 0.009885567412 0.002912559492</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000015885 0.000114313 0.002092470 0.002400573 0.006808719 0.009988456 0.011162584 0.021244252 0.023738279 0.040836211 0.047901486 0.052299219 0.057270576 0.066005869 0.079302727 0.084321857 0.097633976 0.105183603 0.107950367 0.112116132 0.119774319 0.141530734 0.153592365 0.156326510 0.216907426 0.230122970 0.236319979 0.296569052 0.316786658 0.334934597 0.453321756 0.556320518 0.601821324 0.693142693 0.732279154 0.882102569 0.904775543 0.911136890 0.912781586 0.919918351 1.010705086 1.034390804 1.198300576 1.223467188 1.402154125</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="C"
                              id="a1"
                              x3="1.58096068"
                              y3="1.11551418"
                              z3="-0.04077561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58728901"
                              y3="2.03320079"
                              z3="-1.73898354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77112745"
                              y3="1.9544869"
                              z3="-0.70114811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75547049"
                              y3="1.16767275"
                              z3="-0.71423499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36268152"
                              y3="2.28022475"
                              z3="-2.4604484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24550756"
                              y3="0.27260038"
                              z3="1.23214991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10647178"
                              y3="-0.40804844"
                              z3="1.71035935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14071807"
                              y3="0.33659586"
                              z3="1.68804772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60864772"
                              y3="2.30139765"
                              z3="-0.38058845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.1770784"
                              y3="1.39060753"
                              z3="-0.16854102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62542705"
                              y3="2.97185023"
                              z3="0.48665531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.02235537"
                              y3="2.80841142"
                              z3="-1.25665018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97382781"
                              y3="0.42171957"
                              z3="-0.40931447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.27399071"
                              y3="0.61634616"
                              z3="0.62569592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.79642102"
                              y3="-0.64904931"
                              z3="-0.55921432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.76066119"
                              y3="0.76301424"
                              z3="-1.0887595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37304304"
                              y3="2.5256359"
                              z3="-1.74032845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.581,1.1155,-.0408;2.5873,2.0332,-1.739;.7711,1.9545,-.7011;2.7555,1.1677,-.7142;3.3627,2.2802,-2.4604;1.2455,.2726,1.2321;2.1065,-.408,1.7104;.1407,.3366,1.688;-.6086,2.3014,-.3806;-1.1771,1.3906,-.1685;-.6254,2.9719,.4867;-1.0224,2.8084,-1.2567;3.9738,.4217,-.4093;4.274,.6163,.6257;3.7964,-.649,-.5592;4.7607,.763,-1.0888;1.373,2.5256,-1.7403;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402308109735</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000139571037 0.000031907193 0.014254743949 0.004200326459</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000026833 0.000121898 0.002051555 0.002326114 0.006805398 0.009935078 0.010879091 0.021244553 0.023740382 0.040746177 0.047669606 0.052191876 0.057084312 0.065985362 0.079289091 0.083808742 0.096208985 0.105163329 0.107943995 0.111729347 0.119727833 0.140394415 0.152877083 0.153745843 0.217912939 0.230319327 0.236548082 0.296451657 0.315529982 0.334114252 0.453919000 0.556481134 0.603348175 0.691591033 0.731711178 0.882530669 0.903250660 0.907960916 0.912031811 0.917474868 1.011038740 1.033582166 1.197637952 1.223493343 1.401566424</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="C"
                              id="a1"
                              x3="1.58033015"
                              y3="1.11448724"
                              z3="-0.04167799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.58810471"
                              y3="2.03557327"
                              z3="-1.73717223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77110029"
                              y3="1.95492557"
                              z3="-0.70093287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75534622"
                              y3="1.16784308"
                              z3="-0.71415954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36407201"
                              y3="2.28397684"
                              z3="-2.45752425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24470928"
                              y3="0.26876853"
                              z3="1.22935966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10556741"
                              y3="-0.41362574"
                              z3="1.7053411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.14019028"
                              y3="0.33218211"
                              z3="1.68598745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6085957"
                              y3="2.30219997"
                              z3="-0.38054431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.17551116"
                              y3="1.3921335"
                              z3="-0.16138228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6247053"
                              y3="2.97849705"
                              z3="0.48226227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.02452118"
                              y3="2.80283305"
                              z3="-1.25929991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97377601"
                              y3="0.42228277"
                              z3="-0.40845006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.28108296"
                              y3="0.62807342"
                              z3="0.62253062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.79265788"
                              y3="-0.64973441"
                              z3="-0.54495957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.7571422"
                              y3="0.75363017"
                              z3="-1.09698812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37391575"
                              y3="2.52813414"
                              z3="-1.7384688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5803,1.1145,-.0417;2.5881,2.0356,-1.7372;.7711,1.9549,-.7009;2.7553,1.1678,-.7142;3.3641,2.284,-2.4575;1.2447,.2688,1.2294;2.1056,-.4136,1.7053;.1402,.3322,1.686;-.6086,2.3022,-.3805;-1.1755,1.3921,-.1614;-.6247,2.9785,.4823;-1.0245,2.8028,-1.2593;3.9738,.4223,-.4085;4.2811,.6281,.6225;3.7927,-.6497,-.545;4.7571,.7536,-1.097;1.3739,2.5281,-1.7385;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402313427811</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000309042147 0.000073020164 0.020114368877 0.006057653068</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000043535 0.000179870 0.001736891 0.002267036 0.006802149 0.009835393 0.010615403 0.021245856 0.023755613 0.040675443 0.047523621 0.052110886 0.056941144 0.065981132 0.079280850 0.083381906 0.095352735 0.105162552 0.107944795 0.111515353 0.119693248 0.139601092 0.151375980 0.153916458 0.221887354 0.230454694 0.245417661 0.296437110 0.314768311 0.335399618 0.454862920 0.586891033 0.624064420 0.691092032 0.735371529 0.885637466 0.901713691 0.908038026 0.912222310 0.917521981 1.012591081 1.033440924 1.198159351 1.224769388 1.401308372</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="C"
                              id="a1"
                              x3="1.57953496"
                              y3="1.11323533"
                              z3="-0.04269637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.5892346"
                              y3="2.03883486"
                              z3="-1.73469188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77115069"
                              y3="1.95569675"
                              z3="-0.70043802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75520543"
                              y3="1.16810439"
                              z3="-0.71399033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36591473"
                              y3="2.28915745"
                              z3="-2.45367595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24343188"
                              y3="0.26299451"
                              z3="1.22521567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10404862"
                              y3="-0.4219333"
                              z3="1.69789484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13930311"
                              y3="0.32535205"
                              z3="1.68290882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60845295"
                              y3="2.30353169"
                              z3="-0.38039837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.1729679"
                              y3="1.39474708"
                              z3="-0.15009345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62358854"
                              y3="2.98896019"
                              z3="0.47535235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.02778372"
                              y3="2.79395695"
                              z3="-1.26334413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97374791"
                              y3="0.42315486"
                              z3="-0.40718046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29095504"
                              y3="0.64449579"
                              z3="0.61779844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78760326"
                              y3="-0.65036791"
                              z3="-0.5248452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.75215799"
                              y3="0.74060215"
                              z3="-1.10809558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37516669"
                              y3="2.53165771"
                              z3="-1.73579923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5795,1.1132,-.0427;2.5892,2.0388,-1.7347;.7712,1.9557,-.7004;2.7552,1.1681,-.714;3.3659,2.2892,-2.4537;1.2434,.263,1.2252;2.104,-.4219,1.6979;.1393,.3254,1.6829;-.6085,2.3035,-.3804;-1.173,1.3947,-.1501;-.6236,2.989,.4754;-1.0278,2.794,-1.2633;3.9737,.4232,-.4072;4.291,.6445,.6178;3.7876,-.6504,-.5248;4.7522,.7406,-1.1081;1.3752,2.5317,-1.7358;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402319920071</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000561819358 0.000135706549 0.025327841064 0.008737090405</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000043162 0.000289052 0.001755640 0.002266898 0.006801463 0.009862211 0.010631807 0.021246149 0.023770041 0.040707511 0.047524274 0.052137226 0.056994148 0.065980060 0.079280681 0.083503969 0.095492674 0.105161395 0.107944870 0.111696178 0.119727114 0.139721313 0.151555526 0.154006860 0.223753026 0.230607209 0.251813744 0.296637813 0.315208815 0.338810430 0.456405982 0.593256551 0.658356200 0.693420934 0.748090630 0.888879904 0.901691973 0.911175925 0.913401941 0.918735719 1.015750746 1.034445185 1.200743315 1.228897888 1.401438474</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57826854"
                              y3="1.11111085"
                              z3="-0.04444153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59105367"
                              y3="2.04414235"
                              z3="-1.73058872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77115735"
                              y3="1.95672883"
                              z3="-0.69976013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75502651"
                              y3="1.1685861"
                              z3="-0.71368696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.36880514"
                              y3="2.29749142"
                              z3="-2.44736702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.24177239"
                              y3="0.25479549"
                              z3="1.21935439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10250644"
                              y3="-0.43263005"
                              z3="1.68823869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13782774"
                              y3="0.31465147"
                              z3="1.67780325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60824987"
                              y3="2.30552748"
                              z3="-0.38024395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.16822364"
                              y3="1.39905042"
                              z3="-0.12945939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62164919"
                              y3="3.00765223"
                              z3="0.46247472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.0339707"
                              y3="2.77728062"
                              z3="-1.27075011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97351558"
                              y3="0.42392611"
                              z3="-0.40576527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30346079"
                              y3="0.66454776"
                              z3="0.61124674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78069174"
                              y3="-0.65097734"
                              z3="-0.49951736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74553031"
                              y3="0.72302808"
                              z3="-1.12214702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37713898"
                              y3="2.53726875"
                              z3="-1.73146918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5783,1.1111,-.0444;2.5911,2.0441,-1.7306;.7712,1.9567,-.6998;2.755,1.1686,-.7137;3.3688,2.2975,-2.4474;1.2418,.2548,1.2194;2.1025,-.4326,1.6882;.1378,.3147,1.6778;-.6082,2.3055,-.3802;-1.1682,1.3991,-.1295;-.6216,3.0077,.4625;-1.034,2.7773,-1.2708;3.9735,.4239,-.4058;4.3035,.6645,.6112;3.7807,-.651,-.4995;4.7455,.723,-1.1221;1.3771,2.5373,-1.7315;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402325627315</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001354227451 0.000289716389 0.048827003192 0.012613350604</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000043675 0.000404722 0.001758587 0.002269875 0.006807298 0.009870069 0.010642785 0.021246721 0.023764771 0.040703767 0.047541538 0.052134569 0.056995980 0.065976463 0.079284279 0.083518939 0.095516023 0.105161224 0.107944238 0.111723014 0.119726631 0.139761585 0.151767007 0.153955724 0.227877608 0.230915976 0.251133098 0.296608401 0.315155605 0.338011725 0.458192839 0.607020448 0.659306061 0.693906037 0.741698369 0.887897702 0.902098053 0.911153059 0.912954658 0.919008638 1.016626410 1.034167399 1.199796371 1.229343975 1.401411015</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="C"
                              id="a1"
                              x3="1.57688193"
                              y3="1.10922449"
                              z3="-0.04493141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59232877"
                              y3="2.0479465"
                              z3="-1.72678316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77092102"
                              y3="1.95733745"
                              z3="-0.69870277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75470403"
                              y3="1.16888908"
                              z3="-0.71250929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37086485"
                              y3="2.30336484"
                              z3="-2.44218422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23952006"
                              y3="0.24524776"
                              z3="1.21368594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10101135"
                              y3="-0.44287088"
                              z3="1.67971657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13503655"
                              y3="0.29918761"
                              z3="1.67154963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60734456"
                              y3="2.3102061"
                              z3="-0.37928532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.15780516"
                              y3="1.40992109"
                              z3="-0.08063239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61529715"
                              y3="3.05096227"
                              z3="0.43324641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.04762688"
                              y3="2.73898269"
                              z3="-1.28705855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97331942"
                              y3="0.42419967"
                              z3="-0.40531759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30149293"
                              y3="0.66133732"
                              z3="0.61143733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78245602"
                              y3="-0.6493178"
                              z3="-0.50260573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74549819"
                              y3="0.7260744"
                              z3="-1.11823803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37870043"
                              y3="2.54148797"
                              z3="-1.72746622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5769,1.1092,-.0449;2.5923,2.0479,-1.7268;.7709,1.9573,-.6987;2.7547,1.1689,-.7125;3.3709,2.3034,-2.4422;1.2395,.2452,1.2137;2.101,-.4429,1.6797;.135,.2992,1.6715;-.6073,2.3102,-.3793;-1.1578,1.4099,-.0806;-.6153,3.051,.4332;-1.0476,2.739,-1.2871;3.9733,.4242,-.4053;4.3015,.6613,.6114;3.7825,-.6493,-.5026;4.7455,.7261,-1.1182;1.3787,2.5415,-1.7275;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402314530001</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004150347613 0.001037669931 0.012282668784 0.004204672304</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000177120 0.000978345 0.001813411 0.002269014 0.006797340 0.009879253 0.010631607 0.021240776 0.023775191 0.040712537 0.047503762 0.052157373 0.056996926 0.065976500 0.079275019 0.083526162 0.095528178 0.105159328 0.107946869 0.112082512 0.119973503 0.139800051 0.151428620 0.154111269 0.211901696 0.230338948 0.256106472 0.296421312 0.315135241 0.364891113 0.463543217 0.526096419 0.690399635 0.693533057 0.847582761 0.900724302 0.901435459 0.908237023 0.913084751 0.918734341 1.013087860 1.034211491 1.203061486 1.225166276 1.401404780</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57697696"
                              y3="1.10916083"
                              z3="-0.04542814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59247662"
                              y3="2.04833503"
                              z3="-1.72671041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77111944"
                              y3="1.9576487"
                              z3="-0.69871741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75474789"
                              y3="1.16883407"
                              z3="-0.71293086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.3709576"
                              y3="2.30390932"
                              z3="-2.44197107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23948017"
                              y3="0.24583604"
                              z3="1.21342331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.1008116"
                              y3="-0.44238209"
                              z3="1.67980131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13488323"
                              y3="0.30024441"
                              z3="1.67088898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60750943"
                              y3="2.30918176"
                              z3="-0.37949343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.15951598"
                              y3="1.40889338"
                              z3="-0.09269629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61731058"
                              y3="3.03939128"
                              z3="0.43903169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.0443657"
                              y3="2.74784802"
                              z3="-1.28127913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97343139"
                              y3="0.4245291"
                              z3="-0.40492458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30773407"
                              y3="0.67133816"
                              z3="0.60808449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77938537"
                              y3="-0.64975637"
                              z3="-0.49032306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74249157"
                              y3="0.71717315"
                              z3="-1.1255863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.37886758"
                              y3="2.54199574"
                              z3="-1.72724791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.577,1.1092,-.0454;2.5925,2.0483,-1.7267;.7711,1.9576,-.6987;2.7547,1.1688,-.7129;3.371,2.3039,-2.442;1.2395,.2458,1.2134;2.1008,-.4424,1.6798;.1349,.3002,1.6709;-.6075,2.3092,-.3795;-1.1595,1.4089,-.0927;-.6173,3.0394,.439;-1.0444,2.7478,-1.2813;3.9734,.4245,-.4049;4.3077,.6713,.6081;3.7794,-.6498,-.4903;4.7425,.7172,-1.1256;1.3789,2.542,-1.7272;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402330326725</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000723536515 0.000183050471 0.016818788551 0.006068243522</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000163497 0.000807161 0.002025357 0.002331571 0.006789512 0.009954682 0.010720987 0.021241591 0.023775488 0.040687574 0.047687669 0.052141944 0.057009482 0.065981307 0.079292953 0.083612771 0.095756235 0.105166093 0.107941671 0.112093972 0.119932480 0.139979775 0.152370315 0.154560229 0.216487389 0.230292704 0.261196692 0.296399782 0.315175089 0.359007219 0.449827247 0.573049897 0.690489331 0.691742652 0.818181190 0.898470536 0.904747617 0.911041982 0.916058579 0.929417811 1.011205450 1.034541879 1.205115121 1.222989170 1.401417432</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="C"
                              id="a1"
                              x3="1.57622266"
                              y3="1.10753422"
                              z3="-0.04707824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59441302"
                              y3="2.05361615"
                              z3="-1.72270943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7713833"
                              y3="1.95868425"
                              z3="-0.69814088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75493156"
                              y3="1.16961575"
                              z3="-0.71263016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37390064"
                              y3="2.3120233"
                              z3="-2.43571777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23855799"
                              y3="0.24197972"
                              z3="1.21016731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10072617"
                              y3="-0.44495489"
                              z3="1.67717297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13312348"
                              y3="0.29348859"
                              z3="1.66594149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60758611"
                              y3="2.30927538"
                              z3="-0.37982251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.15526343"
                              y3="1.41065738"
                              z3="-0.08072286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61773737"
                              y3="3.04894773"
                              z3="0.42978805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.04879911"
                              y3="2.73575566"
                              z3="-1.28519734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97288607"
                              y3="0.42381353"
                              z3="-0.40506028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.31749186"
                              y3="0.68351001"
                              z3="0.60205462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.7723722"
                              y3="-0.65095653"
                              z3="-0.47350427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73716561"
                              y3="0.70176062"
                              z3="-1.13750532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38087325"
                              y3="2.54742971"
                              z3="-1.7231142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5762,1.1075,-.0471;2.5944,2.0536,-1.7227;.7714,1.9587,-.6981;2.7549,1.1696,-.7126;3.3739,2.312,-2.4357;1.2386,.242,1.2102;2.1007,-.445,1.6772;.1331,.2935,1.6659;-.6076,2.3093,-.3798;-1.1553,1.4107,-.0807;-.6177,3.0489,.4298;-1.0488,2.7358,-1.2852;3.9729,.4238,-.4051;4.3175,.6835,.6021;3.7724,-.651,-.4735;4.7372,.7018,-1.1375;1.3809,2.5474,-1.7231;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402332787142</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000320129065 0.000092760778 0.016992763292 0.004621983866</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000271619 0.001043946 0.002280759 0.002327527 0.006728746 0.010005212 0.010713451 0.021246405 0.023763871 0.040648669 0.047712347 0.052176219 0.057058811 0.065974727 0.079290799 0.083950731 0.095364661 0.105172518 0.107936845 0.112020368 0.120012744 0.140094708 0.152362623 0.154768510 0.197137941 0.230264096 0.262012796 0.296406620 0.315232889 0.350096597 0.435015837 0.547721788 0.688090492 0.694943768 0.815893068 0.894545071 0.904961771 0.911768276 0.917675126 0.937403983 1.012499459 1.035578680 1.204671990 1.223881257 1.401418428</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="C"
                              id="a1"
                              x3="1.57572528"
                              y3="1.10663217"
                              z3="-0.04761836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59548126"
                              y3="2.05638099"
                              z3="-1.72021843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77153186"
                              y3="1.9592594"
                              z3="-0.69757835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75501829"
                              y3="1.17000824"
                              z3="-0.7120849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37553832"
                              y3="2.31625931"
                              z3="-2.4320415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23757987"
                              y3="0.23933384"
                              z3="1.20833602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.1004328"
                              y3="-0.44606965"
                              z3="1.67639791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13135428"
                              y3="0.28801204"
                              z3="1.66244721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6073899"
                              y3="2.31012783"
                              z3="-0.37979466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.15034012"
                              y3="1.41440308"
                              z3="-0.0637301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61683581"
                              y3="3.06279008"
                              z3="0.41792972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.05407836"
                              y3="2.72042108"
                              z3="-1.29012864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97261185"
                              y3="0.42309337"
                              z3="-0.40566173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.31873385"
                              y3="0.68268603"
                              z3="0.60067651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77115495"
                              y3="-0.65120256"
                              z3="-0.47348369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73608811"
                              y3="0.69965706"
                              z3="-1.1389822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38205528"
                              y3="2.55038825"
                              z3="-1.72054365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5757,1.1066,-.0476;2.5955,2.0564,-1.7202;.7715,1.9593,-.6976;2.755,1.17,-.7121;3.3755,2.3163,-2.432;1.2376,.2393,1.2083;2.1004,-.4461,1.6764;.1314,.288,1.6624;-.6074,2.3101,-.3798;-1.1503,1.4144,-.0637;-.6168,3.0628,.4179;-1.0541,2.7204,-1.2901;3.9726,.4231,-.4057;4.3187,.6827,.6007;3.7712,-.6512,-.4735;4.7361,.6997,-1.139;1.3821,2.5504,-1.7205;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402334984559</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000258162533 0.000085381674 0.025026300434 0.006664072027</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000018136 0.000841789 0.002242353 0.002785438 0.007581239 0.010376064 0.010878384 0.021306479 0.023918986 0.040719059 0.047684122 0.052168347 0.057036882 0.065974745 0.079301793 0.084727252 0.097356742 0.105341023 0.108123047 0.112904687 0.120200310 0.140878665 0.153484569 0.154818893 0.209651837 0.230250414 0.265633041 0.296630148 0.315844413 0.373670778 0.444811092 0.560124774 0.687860647 0.704566416 0.859343225 0.899515065 0.906803784 0.911754530 0.917809480 1.001900946 1.028229630 1.114823396 1.216600795 1.312265731 1.402325149</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57500482"
                              y3="1.10553731"
                              z3="-0.04804365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59661628"
                              y3="2.05937537"
                              z3="-1.71725615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7716372"
                              y3="1.95995087"
                              z3="-0.69674576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75500544"
                              y3="1.17036318"
                              z3="-0.71128376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37729457"
                              y3="2.3208922"
                              z3="-2.42782295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23615104"
                              y3="0.23495628"
                              z3="1.2055847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09955735"
                              y3="-0.44986414"
                              z3="1.67354969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12946016"
                              y3="0.28055075"
                              z3="1.6587039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60704277"
                              y3="2.31189335"
                              z3="-0.37964427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.14371462"
                              y3="1.42111376"
                              z3="-0.0387038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61514287"
                              y3="3.0835987"
                              z3="0.40046502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.0613539"
                              y3="2.69843129"
                              z3="-1.2971263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97241488"
                              y3="0.42259575"
                              z3="-0.40610235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.31929483"
                              y3="0.68092011"
                              z3="0.59987602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77089477"
                              y3="-0.65124896"
                              z3="-0.47482853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73521128"
                              y3="0.69942981"
                              z3="-1.13925319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38337334"
                              y3="2.55368494"
                              z3="-1.71744745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.575,1.1055,-.048;2.5966,2.0594,-1.7173;.7716,1.96,-.6967;2.755,1.1704,-.7113;3.3773,2.3209,-2.4278;1.2362,.235,1.2056;2.0996,-.4499,1.6735;.1295,.2806,1.6587;-.607,2.3119,-.3796;-1.1437,1.4211,-.0387;-.6151,3.0836,.4005;-1.0614,2.6984,-1.2971;3.9724,.4226,-.4061;4.3193,.6809,.5999;3.7709,-.6512,-.4748;4.7352,.6994,-1.1393;1.3834,2.5537,-1.7174;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402338472826</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001963099642 0.000302615155 0.035781019159 0.009624195859</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000016768 0.000341632 0.002144222 0.002512255 0.007489524 0.010156356 0.010728401 0.021275128 0.023900344 0.040715499 0.047606522 0.052153666 0.056958122 0.065978202 0.079294184 0.082713858 0.096627369 0.105302970 0.108068466 0.111800047 0.120707515 0.139368187 0.151772625 0.154880810 0.228151382 0.230313484 0.267605013 0.296594036 0.315248371 0.400893079 0.464301638 0.582675804 0.687800388 0.705305557 0.880874215 0.893945289 0.906393595 0.912024552 0.922764209 1.010289143 1.030022773 1.181921291 1.220383168 1.401407121 3.678902782</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.5741894"
                              y3="1.10442761"
                              z3="-0.04811536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59783249"
                              y3="2.06238347"
                              z3="-1.71382522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77179228"
                              y3="1.96074802"
                              z3="-0.69557974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75500036"
                              y3="1.17071869"
                              z3="-0.71005069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37919315"
                              y3="2.32556986"
                              z3="-2.42309011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23417592"
                              y3="0.22995411"
                              z3="1.20271803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09812488"
                              y3="-0.45406979"
                              z3="1.67093638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12703512"
                              y3="0.27206177"
                              z3="1.65471286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6064947"
                              y3="2.31436905"
                              z3="-0.37938473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.13420124"
                              y3="1.4313885"
                              z3="-0.00292278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61280107"
                              y3="3.11288673"
                              z3="0.37516219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.0715186"
                              y3="2.66672132"
                              z3="-1.30652887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.9722558"
                              y3="0.42174154"
                              z3="-0.40711376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.31592926"
                              y3="0.67163807"
                              z3="0.60115675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77317586"
                              y3="-0.6511798"
                              z3="-0.485501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73612032"
                              y3="0.70570216"
                              z3="-1.13478613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38485259"
                              y3="2.55711926"
                              z3="-1.71386666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5742,1.1044,-.0481;2.5978,2.0624,-1.7138;.7718,1.9607,-.6956;2.755,1.1707,-.7101;3.3792,2.3256,-2.4231;1.2342,.23,1.2027;2.0981,-.4541,1.6709;.127,.2721,1.6547;-.6065,2.3144,-.3794;-1.1342,1.4314,-.0029;-.6128,3.1129,.3752;-1.0715,2.6667,-1.3065;3.9723,.4217,-.4071;4.3159,.6716,.6012;3.7732,-.6512,-.4855;4.7361,.7057,-1.1348;1.3849,2.5571,-1.7139;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402341331531</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005402072663 0.000834922594 0.053282363661 0.013831224881</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000112057 0.000491381 0.002039080 0.002442286 0.007454750 0.009971948 0.010689875 0.021260528 0.023898577 0.040705227 0.047518657 0.052085293 0.056874667 0.065947858 0.079272137 0.080813233 0.096136827 0.105274762 0.108023977 0.110915031 0.120691698 0.137940787 0.150674037 0.154887141 0.226698030 0.230302264 0.267623310 0.296565537 0.314793113 0.398859567 0.463626550 0.568263793 0.688375508 0.705196356 0.879523620 0.891277577 0.906785448 0.912023486 0.924332106 1.010211828 1.029910846 1.182249316 1.219551524 1.401407781 3.349708519</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57567554"
                              y3="1.10767334"
                              z3="-0.04421709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59489428"
                              y3="2.05354728"
                              z3="-1.71946414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77169592"
                              y3="1.95935738"
                              z3="-0.69567358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75501546"
                              y3="1.16968624"
                              z3="-0.70943983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37471082"
                              y3="2.31217508"
                              z3="-2.4323086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23503176"
                              y3="0.23783749"
                              z3="1.20991787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09688668"
                              y3="-0.44851517"
                              z3="1.67856606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.13011977"
                              y3="0.28736691"
                              z3="1.66565793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60635713"
                              y3="2.31411262"
                              z3="-0.37926327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.13632375"
                              y3="1.43411951"
                              z3="-0.00777453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61359543"
                              y3="3.10773854"
                              z3="0.37675244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.06814147"
                              y3="2.66960859"
                              z3="-1.3030857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97320288"
                              y3="0.42131443"
                              z3="-0.40914413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29039167"
                              y3="0.63070821"
                              z3="0.61630627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.79020773"
                              y3="-0.6500321"
                              z3="-0.53878336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74937223"
                              y3="0.74737527"
                              z3="-1.10434709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38187484"
                              y3="2.54810695"
                              z3="-1.71977809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5757,1.1077,-.0442;2.5949,2.0535,-1.7195;.7717,1.9594,-.6957;2.755,1.1697,-.7094;3.3747,2.3122,-2.4323;1.235,.2378,1.2099;2.0969,-.4485,1.6786;.1301,.2874,1.6657;-.6064,2.3141,-.3793;-1.1363,1.4341,-.0078;-.6136,3.1077,.3768;-1.0681,2.6696,-1.3031;3.9732,.4213,-.4091;4.2904,.6307,.6163;3.7902,-.65,-.5388;4.7494,.7474,-1.1043;1.3819,2.5481,-1.7198;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402330844075</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003494295858 0.000858958927 0.012286377737 0.004612361877</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000203800 0.000772117 0.002187190 0.002525222 0.007894054 0.010531587 0.010763165 0.021333971 0.023902713 0.040716981 0.047682046 0.052319670 0.057131035 0.066152642 0.079303194 0.085434377 0.096909977 0.105341901 0.108082969 0.113028711 0.121129812 0.142023729 0.153576603 0.155596292 0.230264529 0.246862851 0.268682119 0.296782203 0.315948009 0.396673004 0.471114497 0.684929175 0.703760774 0.727704096 0.881602829 0.905289397 0.911994839 0.918403167 0.926121301 1.024691809 1.030044996 1.179558882 1.233773836 1.401610813 2.495139171</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57488441"
                              y3="1.10637051"
                              z3="-0.04615192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59629316"
                              y3="2.0581871"
                              z3="-1.71668552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77156966"
                              y3="1.96012867"
                              z3="-0.69584642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75499652"
                              y3="1.17068924"
                              z3="-0.70954156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37698819"
                              y3="2.31865656"
                              z3="-2.42766608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23597716"
                              y3="0.23569857"
                              z3="1.20761302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.1005192"
                              y3="-0.44641403"
                              z3="1.67755001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12918664"
                              y3="0.27882998"
                              z3="1.66028308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6064956"
                              y3="2.31444546"
                              z3="-0.37957462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.13257696"
                              y3="1.43460334"
                              z3="0.00255746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61277736"
                              y3="3.11619217"
                              z3="0.36958791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.07320646"
                              y3="2.66047712"
                              z3="-1.3066734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97181974"
                              y3="0.42014357"
                              z3="-0.40889647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29445613"
                              y3="0.6373412"
                              z3="0.61345561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78276904"
                              y3="-0.65097163"
                              z3="-0.52790386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74700918"
                              y3="0.73508889"
                              z3="-1.11107538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38324914"
                              y3="2.55271383"
                              z3="-1.71711067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5749,1.1064,-.0462;2.5963,2.0582,-1.7167;.7716,1.9601,-.6958;2.755,1.1707,-.7095;3.377,2.3187,-2.4277;1.236,.2357,1.2076;2.1005,-.4464,1.6776;.1292,.2788,1.6603;-.6065,2.3144,-.3796;-1.1326,1.4346,.0026;-.6128,3.1162,.3696;-1.0732,2.6605,-1.3067;3.9718,.4201,-.4089;4.2945,.6373,.6135;3.7828,-.651,-.5279;4.747,.7351,-1.1111;1.3832,2.5527,-1.7171;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402344932627</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003441460202 0.000611268939 0.021892188325 0.006655834309</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000100423 0.000743006 0.002177130 0.002597477 0.007617820 0.010275718 0.010748283 0.021277320 0.023905936 0.040757456 0.047648217 0.052226972 0.057200729 0.066055624 0.079336589 0.083675224 0.097121575 0.105187139 0.108020120 0.113523177 0.120742295 0.140839426 0.153103841 0.154991981 0.230282933 0.237912926 0.265619479 0.296993924 0.316996609 0.393190260 0.469800112 0.638070201 0.690932965 0.704590699 0.881601389 0.899738051 0.905511154 0.913834553 0.924849382 1.013358753 1.030394628 1.175156111 1.223707844 1.401264128 1.823753426</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57445429"
                              y3="1.10616849"
                              z3="-0.04645371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59664155"
                              y3="2.05976432"
                              z3="-1.71564292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77140092"
                              y3="1.96053682"
                              z3="-0.69578177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75490042"
                              y3="1.17130371"
                              z3="-0.70915941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37780371"
                              y3="2.3206176"
                              z3="-2.42596157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23653271"
                              y3="0.23451636"
                              z3="1.20688037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10312263"
                              y3="-0.44417712"
                              z3="1.67793101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12855158"
                              y3="0.27248652"
                              z3="1.65744584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6062206"
                              y3="2.31589048"
                              z3="-0.37939709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.12603929"
                              y3="1.44071965"
                              z3="0.02444964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61075277"
                              y3="3.13364146"
                              z3="0.3537735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.08056139"
                              y3="2.64131591"
                              z3="-1.31141032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97074289"
                              y3="0.41880887"
                              z3="-0.40944261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.28614971"
                              y3="0.62453648"
                              z3="0.61825187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78316356"
                              y3="-0.65145646"
                              z3="-0.54239256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.75111877"
                              y3="0.74314351"
                              z3="-1.10299663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.3836531"
                              y3="2.55436397"
                              z3="-1.71617247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5745,1.1062,-.0465;2.5966,2.0598,-1.7156;.7714,1.9605,-.6958;2.7549,1.1713,-.7092;3.3778,2.3206,-2.426;1.2365,.2345,1.2069;2.1031,-.4442,1.6779;.1286,.2725,1.6574;-.6062,2.3159,-.3794;-1.126,1.4407,.0244;-.6108,3.1336,.3538;-1.0806,2.6413,-1.3114;3.9707,.4188,-.4094;4.2861,.6245,.6183;3.7832,-.6515,-.5424;4.7511,.7431,-1.103;1.3837,2.5544,-1.7162;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402352516002</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004015837773 0.000623464249 0.027887492913 0.009621498432</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000107751 0.000654724 0.002169501 0.002648160 0.007318139 0.010114673 0.010756094 0.021258568 0.023909028 0.040754490 0.047607177 0.051989638 0.057239689 0.065937175 0.079258278 0.082669559 0.097126465 0.105156029 0.107999203 0.113622022 0.119931567 0.139845523 0.152552322 0.154854046 0.230223988 0.254290619 0.263814841 0.296862546 0.316907497 0.386844978 0.475003777 0.685574503 0.703319218 0.722109872 0.881783411 0.895443066 0.908109572 0.913780690 0.931623276 1.013975912 1.032044322 1.181602119 1.219234461 1.401028831 1.953237490</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57407931"
                              y3="1.10633248"
                              z3="-0.04608152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59654849"
                              y3="2.05990319"
                              z3="-1.71525932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77119651"
                              y3="1.96081152"
                              z3="-0.69559452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7547137"
                              y3="1.17165485"
                              z3="-0.70850821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37801966"
                              y3="2.32035883"
                              z3="-2.42539199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.2368897"
                              y3="0.23381184"
                              z3="1.2068717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10529635"
                              y3="-0.44172128"
                              z3="1.67907053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12804105"
                              y3="0.26715644"
                              z3="1.6557339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60574748"
                              y3="2.31800417"
                              z3="-0.37905459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.11792732"
                              y3="1.4501887"
                              z3="0.05233714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60826872"
                              y3="3.15529302"
                              z3="0.33323926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.08933969"
                              y3="2.61683651"
                              z3="-1.3165505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96983765"
                              y3="0.41738421"
                              z3="-0.4104105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.27171622"
                              y3="0.60200548"
                              z3="0.62636684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78784762"
                              y3="-0.65139074"
                              z3="-0.56938888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.75807177"
                              y3="0.76085429"
                              z3="-1.08752291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38368698"
                              y3="2.55469705"
                              z3="-1.71593526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5741,1.1063,-.0461;2.5965,2.0599,-1.7153;.7712,1.9608,-.6956;2.7547,1.1717,-.7085;3.378,2.3204,-2.4254;1.2369,.2338,1.2069;2.1053,-.4417,1.6791;.128,.2672,1.6557;-.6057,2.318,-.3791;-1.1179,1.4502,.0523;-.6083,3.1553,.3332;-1.0893,2.6168,-1.3166;3.9698,.4174,-.4104;4.2717,.602,.6264;3.7878,-.6514,-.5694;4.7581,.7609,-1.0875;1.3837,2.5547,-1.7159;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402354559512</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005278579475 0.000933253382 0.030584872214 0.007449951502</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000314814 0.000746707 0.002149016 0.002639259 0.007003277 0.010050448 0.010757501 0.021236566 0.023913008 0.040754224 0.047573134 0.051684656 0.057242518 0.065798590 0.079161082 0.081563733 0.097112418 0.105079945 0.107984753 0.113670926 0.119019900 0.138863763 0.152030119 0.154999939 0.230142626 0.259752387 0.267908971 0.296703783 0.316789384 0.371063672 0.474243852 0.674968336 0.704653048 0.772517484 0.858565605 0.902091040 0.909753466 0.914210904 0.967768713 1.022807198 1.037727562 1.166816516 1.213506524 1.398560299 1.454337901</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.5733661"
                              y3="1.10493118"
                              z3="-0.0477417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.5973906"
                              y3="2.06277026"
                              z3="-1.71376305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77117108"
                              y3="1.96139101"
                              z3="-0.69562568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75445744"
                              y3="1.17166115"
                              z3="-0.70915516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.37949024"
                              y3="2.32483699"
                              z3="-2.42264447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23608814"
                              y3="0.22870373"
                              z3="1.20256557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.1049267"
                              y3="-0.44739377"
                              z3="1.67285884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12644523"
                              y3="0.25866248"
                              z3="1.65004711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6055551"
                              y3="2.31886478"
                              z3="-0.37856516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.11743872"
                              y3="1.45099975"
                              z3="0.05232022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60727354"
                              y3="3.15549108"
                              z3="0.33385759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.08980474"
                              y3="2.6187041"
                              z3="-1.31516046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96975079"
                              y3="0.41878404"
                              z3="-0.40838785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.28503311"
                              y3="0.62675653"
                              z3="0.61889015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.78059773"
                              y3="-0.65107584"
                              z3="-0.53880401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.75138905"
                              y3="0.74023859"
                              z3="-1.10261407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38462769"
                              y3="2.55785449"
                              z3="-1.7141567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5734,1.1049,-.0477;2.5974,2.0628,-1.7138;.7712,1.9614,-.6956;2.7545,1.1717,-.7092;3.3795,2.3248,-2.4226;1.2361,.2287,1.2026;2.1049,-.4474,1.6729;.1264,.2587,1.65;-.6056,2.3189,-.3786;-1.1174,1.451,.0523;-.6073,3.1555,.3339;-1.0898,2.6187,-1.3152;3.9698,.4188,-.4084;4.285,.6268,.6189;3.7806,-.6511,-.5388;4.7514,.7402,-1.1026;1.3846,2.5579,-1.7142;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402362871110</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003376365784 0.000886321580 0.032732330735 0.010742778964</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000449967 0.000590448 0.002122981 0.002641363 0.006411030 0.009907732 0.010755333 0.021184292 0.023913762 0.040856811 0.047382172 0.050763867 0.057265634 0.065891810 0.077578574 0.079928604 0.097066472 0.104725952 0.107917115 0.114073520 0.116420210 0.135934187 0.150781728 0.155588771 0.229843582 0.253940671 0.270631484 0.295372448 0.315686728 0.335050958 0.475041779 0.586330382 0.709326598 0.748731779 0.823775164 0.903227119 0.911942055 0.913819473 0.954041710 1.031093139 1.071061006 1.162228945 1.221404106 1.369349094 1.414297694</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57148748"
                              y3="1.10265442"
                              z3="-0.05089001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59848287"
                              y3="2.06830969"
                              z3="-1.71116973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77051499"
                              y3="1.96269961"
                              z3="-0.69596915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75358688"
                              y3="1.17248779"
                              z3="-0.70992961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.38221031"
                              y3="2.33255994"
                              z3="-2.41738418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23688875"
                              y3="0.21920273"
                              z3="1.19478589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.11033274"
                              y3="-0.451896"
                              z3="1.66315599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12422244"
                              y3="0.2346982"
                              z3="1.63665167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60478666"
                              y3="2.32310691"
                              z3="-0.3773064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.10599439"
                              y3="1.4661115"
                              z3="0.08505255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60252441"
                              y3="3.18032847"
                              z3="0.30847366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.10218458"
                              y3="2.59301053"
                              z3="-1.31590283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96758616"
                              y3="0.41916592"
                              z3="-0.40531318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.28831798"
                              y3="0.64225123"
                              z3="0.61810963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77085025"
                              y3="-0.65126833"
                              z3="-0.51785544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74974654"
                              y3="0.72487573"
                              z3="-1.10918259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38592446"
                              y3="2.56388221"
                              z3="-1.7114051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5715,1.1027,-.0509;2.5985,2.0683,-1.7112;.7705,1.9627,-.696;2.7536,1.1725,-.7099;3.3822,2.3326,-2.4174;1.2369,.2192,1.1948;2.1103,-.4519,1.6632;.1242,.2347,1.6367;-.6048,2.3231,-.3773;-1.106,1.4661,.0851;-.6025,3.1803,.3085;-1.1022,2.593,-1.3159;3.9676,.4192,-.4053;4.2883,.6423,.6181;3.7709,-.6513,-.5179;4.7497,.7249,-1.1092;1.3859,2.5639,-1.7114;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402378541693</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004472507980 0.000969319746 0.028071173790 0.010040711216</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000370265 0.000564311 0.002315227 0.002631520 0.007643888 0.010722870 0.011044215 0.021286196 0.023911515 0.040855376 0.047609932 0.051988695 0.057263058 0.066606667 0.079386094 0.087065898 0.097434938 0.105182667 0.108040973 0.114329051 0.119411277 0.141192171 0.152637640 0.157494882 0.227619920 0.234809856 0.270900075 0.296761365 0.316749529 0.322304091 0.467738534 0.568361692 0.708870106 0.739181645 0.828625698 0.903867512 0.913094894 0.913681701 0.957522609 1.029847692 1.075329086 1.145876013 1.218221294 1.311837382 1.405238583</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57026024"
                              y3="1.1004198"
                              z3="-0.05174354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60017389"
                              y3="2.07252299"
                              z3="-1.70645144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77083955"
                              y3="1.96388695"
                              z3="-0.69418787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75340442"
                              y3="1.17229867"
                              z3="-0.70901345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.38468286"
                              y3="2.33979556"
                              z3="-2.41074521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.23304817"
                              y3="0.20893427"
                              z3="1.18782973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.10414618"
                              y3="-0.46885487"
                              z3="1.650934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12207606"
                              y3="0.22584344"
                              z3="1.63215266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60424491"
                              y3="2.3258948"
                              z3="-0.37689397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.09839045"
                              y3="1.47876315"
                              z3="0.11312372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60149339"
                              y3="3.2030052"
                              z3="0.28609797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.10931899"
                              y3="2.5676557"
                              z3="-1.32069704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96858489"
                              y3="0.42084915"
                              z3="-0.40414547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30158656"
                              y3="0.66107099"
                              z3="0.61160539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76869233"
                              y3="-0.65133476"
                              z3="-0.49574103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74264552"
                              y3="0.71272222"
                              z3="-1.12202951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38796886"
                              y3="2.56870732"
                              z3="-1.70617378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5703,1.1004,-.0517;2.6002,2.0725,-1.7065;.7708,1.9639,-.6942;2.7534,1.1723,-.709;3.3847,2.3398,-2.4107;1.233,.2089,1.1878;2.1041,-.4689,1.6509;.1221,.2258,1.6322;-.6042,2.3259,-.3769;-1.0984,1.4788,.1131;-.6015,3.203,.2861;-1.1093,2.5677,-1.3207;3.9686,.4208,-.4041;4.3016,.6611,.6116;3.7687,-.6513,-.4957;4.7426,.7127,-1.122;1.388,2.5687,-1.7062;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402391360422</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005472606901 0.001220059419 0.030124197610 0.009480001280</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000411263 0.001156402 0.002133448 0.002610976 0.007406719 0.009783148 0.010754056 0.021240430 0.023895377 0.040834783 0.047561826 0.051916923 0.057265209 0.066425038 0.078970154 0.082167365 0.096935056 0.105191223 0.107992231 0.111987873 0.119976130 0.139819300 0.151649524 0.153772910 0.226293534 0.231153839 0.270882983 0.297416574 0.316739600 0.333532523 0.466295031 0.600913503 0.691400984 0.723644810 0.794708302 0.890951551 0.906324490 0.913965594 0.916665603 1.000318772 1.033372103 1.118811745 1.211314537 1.230077625 1.402063926</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56961644"
                              y3="1.09873659"
                              z3="-0.05075317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60124798"
                              y3="2.07347809"
                              z3="-1.70221821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7715021"
                              y3="1.96450233"
                              z3="-0.69137367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7533276"
                              y3="1.17083878"
                              z3="-0.7075337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.38558233"
                              y3="2.34328262"
                              z3="-2.40582322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.227666"
                              y3="0.20015302"
                              z3="1.18294758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09152699"
                              y3="-0.49452671"
                              z3="1.63553175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12315084"
                              y3="0.23228482"
                              z3="1.63885027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60446365"
                              y3="2.32684261"
                              z3="-0.37769236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.10027154"
                              y3="1.48755064"
                              z3="0.11513536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60524549"
                              y3="3.20551184"
                              z3="0.27859226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.10597858"
                              y3="2.56172795"
                              z3="-1.320964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.9718414"
                              y3="0.42429442"
                              z3="-0.40319214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.32367807"
                              y3="0.68899045"
                              z3="0.60129967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77089577"
                              y3="-0.65180231"
                              z3="-0.46561684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73117584"
                              y3="0.70012414"
                              z3="-1.14198874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38940968"
                              y3="2.57019128"
                              z3="-1.70127966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5696,1.0987,-.0508;2.6012,2.0735,-1.7022;.7715,1.9645,-.6914;2.7533,1.1708,-.7075;3.3856,2.3433,-2.4058;1.2277,.2002,1.1829;2.0915,-.4945,1.6355;.1232,.2323,1.6389;-.6045,2.3268,-.3777;-1.1003,1.4876,.1151;-.6052,3.2055,.2786;-1.106,2.5617,-1.321;3.9718,.4243,-.4032;4.3237,.689,.6013;3.7709,-.6518,-.4656;4.7312,.7001,-1.142;1.3894,2.5702,-1.7013;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402409600579</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001984657897 0.000544820544 0.048211236992 0.012947480093</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000620840 0.001196748 0.002141639 0.002793253 0.007306450 0.010406427 0.010751433 0.021208080 0.023914662 0.040793243 0.047522589 0.051731896 0.057265098 0.066882776 0.077943930 0.082918181 0.097346156 0.105066062 0.108091233 0.112633714 0.120259365 0.140995887 0.151638899 0.155025515 0.225515571 0.230427686 0.270786590 0.297474454 0.318154490 0.343137960 0.456531159 0.602242106 0.696892508 0.725459401 0.785219348 0.885769063 0.905292306 0.913886639 0.917939113 1.011354575 1.033655401 1.130865662 1.218701871 1.226175235 1.402445583</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.57011619"
                              y3="1.10071434"
                              z3="-0.04829375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60129618"
                              y3="2.07299504"
                              z3="-1.70143078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77193479"
                              y3="1.96568107"
                              z3="-0.6899226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75369007"
                              y3="1.17183893"
                              z3="-0.70562654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.38551314"
                              y3="2.34152571"
                              z3="-2.40560844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22907242"
                              y3="0.20450351"
                              z3="1.18727903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09419844"
                              y3="-0.48774553"
                              z3="1.64106702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12463992"
                              y3="0.23624977"
                              z3="1.64463467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60479347"
                              y3="2.32711107"
                              z3="-0.37899484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.09299205"
                              y3="1.49619764"
                              z3="0.13805478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.60747468"
                              y3="3.22229147"
                              z3="0.25663108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.11317509"
                              y3="2.53521794"
                              z3="-1.32651476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.97078157"
                              y3="0.42092684"
                              z3="-0.40649197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30190927"
                              y3="0.64811917"
                              z3="0.61187418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77906903"
                              y3="-0.65203625"
                              z3="-0.51382807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.7412236"
                              y3="0.72856881"
                              z3="-1.11829059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.38965247"
                              y3="2.57002102"
                              z3="-1.70061724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5701,1.1007,-.0483;2.6013,2.073,-1.7014;.7719,1.9657,-.6899;2.7537,1.1718,-.7056;3.3855,2.3415,-2.4056;1.2291,.2045,1.1873;2.0942,-.4877,1.6411;.1246,.2362,1.6446;-.6048,2.3271,-.379;-1.093,1.4962,.1381;-.6075,3.2223,.2566;-1.1132,2.5352,-1.3265;3.9708,.4209,-.4065;4.3019,.6481,.6119;3.7791,-.652,-.5138;4.7412,.7286,-1.1183;1.3897,2.57,-1.7006;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402429427307</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001632417496 0.000533211162 0.055402934471 0.015069017468</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000525195 0.000871869 0.002219265 0.002578932 0.007665298 0.010718751 0.011036401 0.021286358 0.023918558 0.040764443 0.047687076 0.051956923 0.057193357 0.066635449 0.078915147 0.085000131 0.097360257 0.105627546 0.108192073 0.112663270 0.120434641 0.143593997 0.153464773 0.156118817 0.218751059 0.230095510 0.272030431 0.297612942 0.317259635 0.352966206 0.446662342 0.584572968 0.704627617 0.733925267 0.824634463 0.890719624 0.909958378 0.916354394 0.926875568 1.014327845 1.034633942 1.129073168 1.218957931 1.242294333 1.402373333</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56932997"
                              y3="1.10062697"
                              z3="-0.04846357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60458777"
                              y3="2.0821727"
                              z3="-1.6938475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77314807"
                              y3="1.97021984"
                              z3="-0.68651403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75418159"
                              y3="1.17456253"
                              z3="-0.70335379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.39021767"
                              y3="2.35400681"
                              z3="-2.39515419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22915342"
                              y3="0.19870057"
                              z3="1.18316781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09611773"
                              y3="-0.49399434"
                              z3="1.6327658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12459594"
                              y3="0.22596608"
                              z3="1.64228429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6051922"
                              y3="2.32874419"
                              z3="-0.38074535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.07516836"
                              y3="1.51796076"
                              z3="0.18757686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6116334"
                              y3="3.25757004"
                              z3="0.20809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.12948631"
                              y3="2.479815"
                              z3="-1.33334217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96842351"
                              y3="0.41734251"
                              z3="-0.40813198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29821799"
                              y3="0.63496837"
                              z3="0.61325058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.77278252"
                              y3="-0.65457461"
                              z3="-0.5248345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74190754"
                              y3="0.72775319"
                              z3="-1.11647186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.39347836"
                              y3="2.58033994"
                              z3="-1.69235524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5693,1.1006,-.0485;2.6046,2.0822,-1.6938;.7731,1.9702,-.6865;2.7542,1.1746,-.7034;3.3902,2.354,-2.3952;1.2292,.1987,1.1832;2.0961,-.494,1.6328;.1246,.226,1.6423;-.6052,2.3287,-.3807;-1.0752,1.518,.1876;-.6116,3.2576,.2081;-1.1295,2.4798,-1.3333;3.9684,.4173,-.4081;4.2982,.635,.6133;3.7728,-.6546,-.5248;4.7419,.7278,-1.1165;1.3935,2.5803,-1.6924;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402445204764</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004534709273 0.001179732547 0.010056239993 0.003264456306</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000735208 0.000920247 0.002221745 0.002457965 0.007651810 0.010157580 0.010770685 0.021279389 0.023909969 0.040750855 0.047662356 0.051964046 0.057104802 0.066267402 0.078900159 0.084368313 0.097060583 0.105589463 0.107914462 0.113430693 0.119915945 0.141255520 0.153221419 0.154870833 0.229553214 0.235586913 0.273480974 0.297087500 0.315949939 0.359739601 0.453843536 0.632296762 0.712767481 0.757827532 0.816437820 0.890713525 0.905638093 0.913129800 0.923187920 1.019609823 1.033822234 1.142181011 1.220824367 1.250379808 1.402290911</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56993464"
                              y3="1.10167327"
                              z3="-0.04912578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60583201"
                              y3="2.08590761"
                              z3="-1.69258451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77394572"
                              y3="1.97217319"
                              z3="-0.68611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75489913"
                              y3="1.17650295"
                              z3="-0.7034077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.39183027"
                              y3="2.35829554"
                              z3="-2.39319107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.2307514"
                              y3="0.20137327"
                              z3="1.18359035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09910085"
                              y3="-0.48796019"
                              z3="1.63496302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.1243951"
                              y3="0.22593392"
                              z3="1.64006636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60548849"
                              y3="2.32678928"
                              z3="-0.38115669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.07012077"
                              y3="1.51906861"
                              z3="0.19223764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61446582"
                              y3="3.25713939"
                              z3="0.20025059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.13220692"
                              y3="2.46975876"
                              z3="-1.33078423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96660814"
                              y3="0.41492599"
                              z3="-0.40911443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29440872"
                              y3="0.62749175"
                              z3="0.61455885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76654688"
                              y3="-0.65588381"
                              z3="-0.53041916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74399429"
                              y3="0.72474823"
                              z3="-1.11500802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.39469664"
                              y3="2.5842428"
                              z3="-1.69084404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5699,1.1017,-.0491;2.6058,2.0859,-1.6926;.7739,1.9722,-.6861;2.7549,1.1765,-.7034;3.3918,2.3583,-2.3932;1.2308,.2014,1.1836;2.0991,-.488,1.635;.1244,.2259,1.6401;-.6055,2.3268,-.3812;-1.0701,1.5191,.1922;-.6145,3.2571,.2003;-1.1322,2.4698,-1.3308;3.9666,.4149,-.4091;4.2944,.6275,.6146;3.7665,-.6559,-.5304;4.744,.7247,-1.115;1.3947,2.5842,-1.6908;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402466544541</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001492677178 0.000439472925 0.016045503814 0.004708781692</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000487522 0.000875100 0.002209822 0.002624449 0.007668946 0.010692630 0.010960569 0.021286004 0.023872592 0.040771491 0.047398843 0.051966976 0.057223249 0.066427475 0.078646389 0.084843873 0.097498688 0.104964542 0.108351555 0.112788728 0.120562672 0.143749532 0.152424381 0.154936421 0.217996573 0.230309973 0.272018381 0.297674955 0.317697046 0.349771650 0.448661755 0.579822092 0.704581723 0.729023433 0.821987499 0.891744569 0.904622294 0.912946493 0.920355498 1.014628585 1.034352248 1.126030859 1.219918627 1.242930934 1.402298464</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56956417"
                              y3="1.10075581"
                              z3="-0.04932369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.6061408"
                              y3="2.0871551"
                              z3="-1.69094854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77410049"
                              y3="1.97271522"
                              z3="-0.68494378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75467616"
                              y3="1.17614398"
                              z3="-0.70323039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.3926285"
                              y3="2.36056192"
                              z3="-2.39061815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22942472"
                              y3="0.1973558"
                              z3="1.18113885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09679901"
                              y3="-0.49448385"
                              z3="1.63094412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12330226"
                              y3="0.22162448"
                              z3="1.63678489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60501155"
                              y3="2.32842019"
                              z3="-0.38004961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.06492067"
                              y3="1.52913395"
                              z3="0.20692153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61552224"
                              y3="3.26867626"
                              z3="0.18558502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.13456989"
                              y3="2.45371326"
                              z3="-1.32981418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96677817"
                              y3="0.41535835"
                              z3="-0.40913404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29625799"
                              y3="0.63030002"
                              z3="0.61362345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.7666398"
                              y3="-0.65527653"
                              z3="-0.52771003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74313546"
                              y3="0.72411267"
                              z3="-1.116588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.39523863"
                              y3="2.58591393"
                              z3="-1.6887163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5696,1.1008,-.0493;2.6061,2.0872,-1.6909;.7741,1.9727,-.6849;2.7547,1.1761,-.7032;3.3926,2.3606,-2.3906;1.2294,.1974,1.1811;2.0968,-.4945,1.6309;.1233,.2216,1.6368;-.605,2.3284,-.38;-1.0649,1.5291,.2069;-.6155,3.2687,.1856;-1.1346,2.4537,-1.3298;3.9668,.4154,-.4091;4.2963,.6303,.6136;3.7666,-.6553,-.5277;4.7431,.7241,-1.1166;1.3952,2.5859,-1.6887;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402479442519</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000780484788 0.000259505723 0.024237821979 0.006790108304</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000240850 0.000865043 0.002220450 0.002517517 0.007597869 0.010721423 0.011100755 0.021249983 0.024924425 0.040765571 0.048423960 0.051913366 0.057270905 0.066669323 0.080778045 0.083619021 0.096616061 0.106417314 0.110436613 0.114741013 0.129362432 0.143346522 0.154147108 0.161323942 0.203435262 0.233763132 0.269087629 0.298136500 0.320834946 0.350350146 0.442759369 0.545393762 0.692727137 0.732277336 0.823127836 0.894775916 0.905605491 0.918719047 0.973114544 1.033602773 1.037332899 1.110797630 1.219896370 1.235649342 1.402381092</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56915856"
                              y3="1.10081806"
                              z3="-0.04949041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60736445"
                              y3="2.08965755"
                              z3="-1.68861337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77487159"
                              y3="1.97500149"
                              z3="-0.68361915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75466278"
                              y3="1.17647998"
                              z3="-0.70274961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.39454553"
                              y3="2.36412802"
                              z3="-2.38712911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22742552"
                              y3="0.19275739"
                              z3="1.17741954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09351409"
                              y3="-0.50263019"
                              z3="1.62450741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12191437"
                              y3="0.21660271"
                              z3="1.63333689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60441521"
                              y3="2.33044785"
                              z3="-0.37959473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.05562631"
                              y3="1.54233631"
                              z3="0.22962184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6167129"
                              y3="3.28257125"
                              z3="0.16416535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.1414269"
                              y3="2.42947544"
                              z3="-1.32860611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96667009"
                              y3="0.41540158"
                              z3="-0.40903663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29767512"
                              y3="0.6316605"
                              z3="0.61283972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76605992"
                              y3="-0.65513066"
                              z3="-0.52561754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74207232"
                              y3="0.72316896"
                              z3="-1.11755639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.39690878"
                              y3="2.58943433"
                              z3="-1.68595654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5692,1.1008,-.0495;2.6074,2.0897,-1.6886;.7749,1.975,-.6836;2.7547,1.1765,-.7027;3.3945,2.3641,-2.3871;1.2274,.1928,1.1774;2.0935,-.5026,1.6245;.1219,.2166,1.6333;-.6044,2.3304,-.3796;-1.0556,1.5423,.2296;-.6167,3.2826,.1642;-1.1414,2.4295,-1.3286;3.9667,.4154,-.409;4.2977,.6317,.6128;3.7661,-.6551,-.5256;4.7421,.7232,-1.1176;1.3969,2.5894,-1.686;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402493854895</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001076660465 0.000260580905 0.034974660293 0.009793554829</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000207150 0.000890213 0.002221392 0.002608522 0.007896563 0.010747491 0.011603272 0.021274962 0.025222859 0.040907362 0.048681120 0.050860824 0.057814399 0.066236516 0.081217933 0.086173535 0.096352094 0.105859642 0.111138616 0.116310001 0.133963901 0.137649112 0.150118538 0.155179951 0.166818951 0.234560606 0.267422993 0.298298632 0.322774183 0.334374265 0.422507507 0.511917664 0.701956629 0.734800890 0.817373798 0.895174668 0.914660653 0.949120892 0.995885296 1.034099104 1.074489014 1.118329048 1.221390891 1.227784752 1.402404321</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56833621"
                              y3="1.10013632"
                              z3="-0.04927808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.60903178"
                              y3="2.09414093"
                              z3="-1.68397692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77549593"
                              y3="1.97755334"
                              z3="-0.68097791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75456649"
                              y3="1.17713868"
                              z3="-0.70134565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.39713317"
                              y3="2.37075276"
                              z3="-2.38063474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.2261569"
                              y3="0.18645316"
                              z3="1.17345293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.09203102"
                              y3="-0.51211976"
                              z3="1.61610059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12150968"
                              y3="0.20857616"
                              z3="1.63132575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60447921"
                              y3="2.3325137"
                              z3="-0.37991961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.04455283"
                              y3="1.56216111"
                              z3="0.25975232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.61991556"
                              y3="3.30473487"
                              z3="0.13039606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.15028765"
                              y3="2.39450078"
                              z3="-1.32773684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96621697"
                              y3="0.41459484"
                              z3="-0.40941859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29893179"
                              y3="0.63004202"
                              z3="0.6117751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76474025"
                              y3="-0.65558121"
                              z3="-0.52613754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74065967"
                              y3="0.72170692"
                              z3="-1.11875702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.39908721"
                              y3="2.59487596"
                              z3="-1.68069868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5683,1.1001,-.0493;2.609,2.0941,-1.684;.7755,1.9776,-.681;2.7546,1.1771,-.7013;3.3971,2.3708,-2.3806;1.2262,.1865,1.1735;2.092,-.5121,1.6161;.1215,.2086,1.6313;-.6045,2.3325,-.3799;-1.0446,1.5622,.2598;-.6199,3.3047,.1304;-1.1503,2.3945,-1.3277;3.9662,.4146,-.4094;4.2989,.63,.6118;3.7647,-.6556,-.5261;4.7407,.7217,-1.1188;1.3991,2.5949,-1.6807;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402509909903</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001402350488 0.000431920434 0.049354947056 0.014122905752</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000388699 0.000879301 0.002229092 0.002574520 0.007895896 0.010659332 0.010974928 0.021275984 0.025303032 0.040777026 0.048025042 0.050186634 0.057784444 0.065683654 0.081602183 0.087645326 0.097088839 0.106332889 0.110046214 0.111227858 0.128044444 0.139573259 0.154437800 0.164864581 0.182513587 0.234534847 0.267151969 0.298830666 0.323718741 0.346187524 0.428249836 0.518261626 0.703696650 0.733955015 0.827384608 0.896207314 0.915672334 0.940825537 1.007615550 1.033819836 1.074156323 1.122183018 1.223239214 1.230540825 1.402407120</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56681397"
                              y3="1.09901284"
                              z3="-0.04879564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61141951"
                              y3="2.0997368"
                              z3="-1.6773431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.7762838"
                              y3="1.98111719"
                              z3="-0.67728611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75420698"
                              y3="1.17758034"
                              z3="-0.69915894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.40093228"
                              y3="2.37952023"
                              z3="-2.37119191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.2235169"
                              y3="0.17608713"
                              z3="1.16688858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.08802958"
                              y3="-0.52997145"
                              z3="1.60065917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12125854"
                              y3="0.19763462"
                              z3="1.63004352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60454095"
                              y3="2.33634661"
                              z3="-0.3807316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.02966176"
                              y3="1.59523282"
                              z3="0.30113035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62429887"
                              y3="3.33251303"
                              z3="0.08104111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.16294522"
                              y3="2.34568114"
                              z3="-1.32310966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96626083"
                              y3="0.4144488"
                              z3="-0.40930919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30320223"
                              y3="0.63204985"
                              z3="0.60890448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76486477"
                              y3="-0.6555639"
                              z3="-0.52253317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73704267"
                              y3="0.71881721"
                              z3="-1.1218893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.40227654"
                              y3="2.60193732"
                              z3="-1.67339742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5668,1.099,-.0488;2.6114,2.0997,-1.6773;.7763,1.9811,-.6773;2.7542,1.1776,-.6992;3.4009,2.3795,-2.3712;1.2235,.1761,1.1669;2.088,-.53,1.6007;.1213,.1976,1.63;-.6045,2.3363,-.3807;-1.0297,1.5952,.3011;-.6243,3.3325,.081;-1.1629,2.3457,-1.3231;3.9663,.4144,-.4093;4.3032,.632,.6089;3.7649,-.6556,-.5225;4.737,.7188,-1.1219;1.4023,2.6019,-1.6734;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402527530048</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002215972970 0.000588315100 0.041349022368 0.010765239428</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000370229 0.000911577 0.002229016 0.002681264 0.007954289 0.010787032 0.012312766 0.021296740 0.025285715 0.040699990 0.048637660 0.051791171 0.057760026 0.066770187 0.081046709 0.087616866 0.097057298 0.101980207 0.109218150 0.111454229 0.127504843 0.139889687 0.154410812 0.160034786 0.166286367 0.234005979 0.268419864 0.298793853 0.323480971 0.337051080 0.417986697 0.511578406 0.705907850 0.731262948 0.831182778 0.897154433 0.916497523 0.956917491 1.006505324 1.033697134 1.101195915 1.121087658 1.223012781 1.246190602 1.402407509</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56699483"
                              y3="1.09891663"
                              z3="-0.04910324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61373223"
                              y3="2.10593913"
                              z3="-1.67235677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77763562"
                              y3="1.9840579"
                              z3="-0.67465521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75502757"
                              y3="1.17947507"
                              z3="-0.69790839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.40420226"
                              y3="2.38818092"
                              z3="-2.36405867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22211752"
                              y3="0.1729584"
                              z3="1.16354059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.08501957"
                              y3="-0.53655365"
                              z3="1.59405796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11939691"
                              y3="0.19528892"
                              z3="1.62637568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60432867"
                              y3="2.33625471"
                              z3="-0.38093537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.01545046"
                              y3="1.61623335"
                              z3="0.33485843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.62772273"
                              y3="3.34956693"
                              z3="0.04382137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.17269191"
                              y3="2.30433212"
                              z3="-1.31958295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96523554"
                              y3="0.41256902"
                              z3="-0.41068412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30090889"
                              y3="0.62349805"
                              z3="0.60950412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.76136785"
                              y3="-0.65620534"
                              z3="-0.53076639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73837341"
                              y3="0.71892696"
                              z3="-1.12048449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.40484336"
                              y3="2.60874144"
                              z3="-1.66770138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.567,1.0989,-.0491;2.6137,2.1059,-1.6724;.7776,1.9841,-.6747;2.755,1.1795,-.6979;3.4042,2.3882,-2.3641;1.2221,.173,1.1635;2.085,-.5366,1.5941;.1194,.1953,1.6264;-.6043,2.3363,-.3809;-1.0155,1.6162,.3349;-.6277,3.3496,.0438;-1.1727,2.3043,-1.3196;3.9652,.4126,-.4107;4.3009,.6235,.6095;3.7614,-.6562,-.5308;4.7384,.7189,-1.1205;1.4048,2.6087,-1.6677;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402533132004</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003649444309 0.001040319552 0.027884698530 0.007208231704</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000575755 0.000915709 0.002230222 0.002633847 0.007820019 0.010776309 0.011430710 0.021236415 0.025270997 0.040743233 0.048572329 0.050996978 0.057638027 0.065625709 0.081774344 0.087729615 0.097796851 0.108474117 0.110102822 0.116934116 0.135695243 0.139622504 0.154238214 0.162379649 0.199080574 0.235826875 0.267071160 0.297743715 0.317995178 0.353027866 0.440647071 0.545926079 0.700464995 0.720302036 0.805134551 0.895162320 0.913036011 0.940282821 0.993809036 1.033261586 1.057888099 1.143578232 1.223854197 1.228989803 1.402797816</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56818413"
                              y3="1.09930112"
                              z3="-0.04932375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61569989"
                              y3="2.11132918"
                              z3="-1.66860543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77931581"
                              y3="1.98640361"
                              z3="-0.67223106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75642492"
                              y3="1.1816149"
                              z3="-0.69709694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.40652137"
                              y3="2.3953329"
                              z3="-2.35898317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22081124"
                              y3="0.17330909"
                              z3="1.16183695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.08123095"
                              y3="-0.53876438"
                              z3="1.59124885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11638494"
                              y3="0.19832427"
                              z3="1.62236144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60416713"
                              y3="2.33365624"
                              z3="-0.38093909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-1.00500567"
                              y3="1.63108157"
                              z3="0.35397733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63128493"
                              y3="3.35244375"
                              z3="0.01826995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.1775842"
                              y3="2.27644742"
                              z3="-1.31209143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96453944"
                              y3="0.41075275"
                              z3="-0.41237965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.2994622"
                              y3="0.61607144"
                              z3="0.60944904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.75710339"
                              y3="-0.65677791"
                              z3="-0.53806988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74021067"
                              y3="0.71733321"
                              z3="-1.12041605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.40681478"
                              y3="2.61432139"
                              z3="-1.66308594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5682,1.0993,-.0493;2.6157,2.1113,-1.6686;.7793,1.9864,-.6722;2.7564,1.1816,-.6971;3.4065,2.3953,-2.359;1.2208,.1733,1.1618;2.0812,-.5388,1.5912;.1164,.1983,1.6224;-.6042,2.3337,-.3809;-1.005,1.6311,.354;-.6313,3.3524,.0183;-1.1776,2.2764,-1.3121;3.9645,.4108,-.4124;4.2995,.6161,.6094;3.7571,-.6568,-.5381;4.7402,.7173,-1.1204;1.4068,2.6143,-1.6631;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402551313115</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002419585664 0.000546573605 0.037960786797 0.010290503548</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000471128 0.000910993 0.002230383 0.002667700 0.008017110 0.010848074 0.012759082 0.021421157 0.025433554 0.040886358 0.048517127 0.051880924 0.057851676 0.066108385 0.082243499 0.087749117 0.098387863 0.108483469 0.111440374 0.116641738 0.138253647 0.148916172 0.154540249 0.169126192 0.212074945 0.236519493 0.266928260 0.299207059 0.325293889 0.348749749 0.446118975 0.570728467 0.702430683 0.731457858 0.799718099 0.897091203 0.918163486 0.937417061 0.990340027 1.033284015 1.058228248 1.147802352 1.218392191 1.226247118 1.402888556</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56802174"
                              y3="1.09961358"
                              z3="-0.04818006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61712228"
                              y3="2.11542381"
                              z3="-1.66403718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78050593"
                              y3="1.99001358"
                              z3="-0.66825449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75650794"
                              y3="1.18246059"
                              z3="-0.69552525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.40856289"
                              y3="2.40084832"
                              z3="-2.35308096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22009539"
                              y3="0.1681194"
                              z3="1.1590759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.07969673"
                              y3="-0.54865394"
                              z3="1.58321301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11691226"
                              y3="0.19340871"
                              z3="1.62237954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60433991"
                              y3="2.33517288"
                              z3="-0.381119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.99326819"
                              y3="1.65534687"
                              z3="0.38218479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63832351"
                              y3="3.37081678"
                              z3="-0.01969083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.18379176"
                              y3="2.23892022"
                              z3="-1.30778626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96385593"
                              y3="0.40938907"
                              z3="-0.41360057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29736913"
                              y3="0.60832976"
                              z3="0.61001056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.75623231"
                              y3="-0.65730754"
                              z3="-0.54597243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.7405975"
                              y3="0.72044073"
                              z3="-1.11842448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.40890514"
                              y3="2.61983776"
                              z3="-1.65727112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.568,1.0996,-.0482;2.6171,2.1154,-1.664;.7805,1.99,-.6683;2.7565,1.1825,-.6955;3.4086,2.4008,-2.3531;1.2201,.1681,1.1591;2.0797,-.5487,1.5832;.1169,.1934,1.6224;-.6043,2.3352,-.3811;-.9933,1.6553,.3822;-.6383,3.3708,-.0197;-1.1838,2.2389,-1.3078;3.9639,.4094,-.4136;4.2974,.6083,.61;3.7562,-.6573,-.546;4.7406,.7204,-1.1184;1.4089,2.6198,-1.6573;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402562616468</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002101003631 0.000601599726 0.005344439600 0.002002324166</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000558565 0.000905141 0.002238315 0.002643570 0.007781516 0.010924610 0.011268055 0.021226960 0.024881251 0.040806446 0.048486191 0.051446418 0.057717660 0.066401753 0.081588629 0.087706198 0.097676660 0.108705076 0.111223879 0.116592504 0.135759110 0.141441258 0.154256945 0.164368973 0.230541306 0.242080045 0.266501350 0.298432220 0.320127223 0.369056530 0.461756124 0.672525066 0.696228056 0.732935102 0.798849443 0.904811324 0.929830083 0.942478139 0.992450245 1.033309000 1.063966039 1.150808017 1.215549186 1.236484457 1.401886052</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56712326"
                              y3="1.09912909"
                              z3="-0.0480909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61643059"
                              y3="2.11365263"
                              z3="-1.66472809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.77986612"
                              y3="1.98971043"
                              z3="-0.66841518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75560419"
                              y3="1.18129348"
                              z3="-0.69579182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.40807145"
                              y3="2.39886534"
                              z3="-2.35378639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22055016"
                              y3="0.16583042"
                              z3="1.15878259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.08052073"
                              y3="-0.55346001"
                              z3="1.57979987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11991556"
                              y3="0.19253476"
                              z3="1.62672388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60447793"
                              y3="2.3369452"
                              z3="-0.38096352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.99529489"
                              y3="1.66069131"
                              z3="0.3829544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.63949484"
                              y3="3.3735674"
                              z3="-0.02291797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.18164296"
                              y3="2.23871536"
                              z3="-1.3070327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96390484"
                              y3="0.41009195"
                              z3="-0.41310119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29501859"
                              y3="0.60758799"
                              z3="0.61173393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.7592635"
                              y3="-0.6569834"
                              z3="-0.54785027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74090795"
                              y3="0.72561028"
                              z3="-1.11542611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.40839547"
                              y3="2.61839833"
                              z3="-1.65796936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5671,1.0991,-.0481;2.6164,2.1137,-1.6647;.7799,1.9897,-.6684;2.7556,1.1813,-.6958;3.4081,2.3989,-2.3538;1.2206,.1658,1.1588;2.0805,-.5535,1.5798;.1199,.1925,1.6267;-.6045,2.3369,-.381;-.9953,1.6607,.383;-.6395,3.3736,-.0229;-1.1816,2.2387,-1.307;3.9639,.4101,-.4131;4.295,.6076,.6117;3.7593,-.657,-.5479;4.7409,.7256,-1.1154;1.4084,2.6184,-1.658;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402568446532</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001892799863 0.000350823068 0.011480826701 0.002888068555</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000366932 0.000913672 0.002228340 0.002787907 0.007911609 0.010803601 0.013707299 0.020992173 0.026514843 0.040788793 0.048769661 0.051335578 0.057978938 0.066417268 0.083745246 0.086566501 0.096592910 0.107947012 0.110909069 0.117180091 0.138989442 0.144893132 0.155216831 0.174363032 0.232773098 0.242471049 0.266255350 0.300023295 0.323813085 0.364290461 0.461246970 0.649343957 0.708343437 0.735181692 0.795544030 0.904739587 0.928503659 0.938361981 0.977338294 1.033297037 1.052480731 1.206981727 1.219884940 1.330261694 1.402285021</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56716009"
                              y3="1.0997883"
                              z3="-0.04784237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61722333"
                              y3="2.11516149"
                              z3="-1.66353243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78057337"
                              y3="1.99156722"
                              z3="-0.6673499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75573253"
                              y3="1.18175489"
                              z3="-0.69548387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.40908312"
                              y3="2.40067334"
                              z3="-2.35227683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.22008842"
                              y3="0.1647886"
                              z3="1.15773321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.0792967"
                              y3="-0.55661093"
                              z3="1.5767159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12047067"
                              y3="0.19265921"
                              z3="1.627525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60442192"
                              y3="2.33720921"
                              z3="-0.38094462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.99139702"
                              y3="1.66710539"
                              z3="0.39008629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6421006"
                              y3="3.37679777"
                              z3="-0.03297872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.1839013"
                              y3="2.22723453"
                              z3="-1.30526848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96353937"
                              y3="0.40949588"
                              z3="-0.41340518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29452193"
                              y3="0.6055226"
                              z3="0.61196199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.75833165"
                              y3="-0.65752386"
                              z3="-0.54958869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74096747"
                              y3="0.72588534"
                              z3="-1.1150856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.40949399"
                              y3="2.62067158"
                              z3="-1.65634454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5672,1.0998,-.0478;2.6172,2.1152,-1.6635;.7806,1.9916,-.6673;2.7557,1.1818,-.6955;3.4091,2.4007,-2.3523;1.2201,.1648,1.1577;2.0793,-.5566,1.5767;.1205,.1927,1.6275;-.6044,2.3372,-.3809;-.9914,1.6671,.3901;-.6421,3.3768,-.033;-1.1839,2.2272,-1.3053;3.9635,.4095,-.4134;4.2945,.6055,.612;3.7583,-.6575,-.5496;4.741,.7259,-1.1151;1.4095,2.6207,-1.6563;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402571457522</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001029429900 0.000355576797 0.015631515044 0.004166389324</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000261733 0.000913687 0.002272494 0.002826849 0.008073585 0.011443006 0.013091621 0.021704597 0.025568131 0.040967127 0.048342866 0.052756326 0.057818328 0.065769718 0.079641423 0.085411337 0.099899993 0.107565117 0.116039315 0.130528728 0.143965389 0.153336938 0.166662783 0.169703810 0.206403015 0.236153881 0.267308365 0.298683813 0.311774763 0.326122049 0.455796393 0.535826877 0.713339315 0.731461450 0.781739855 0.889763085 0.908018850 0.941366129 1.025939344 1.033241053 1.135061983 1.206150390 1.222673793 1.270154309 1.405771272</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56705603"
                              y3="1.10022162"
                              z3="-0.04812761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61840445"
                              y3="2.11723717"
                              z3="-1.66210974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78143521"
                              y3="1.99358199"
                              z3="-0.66650332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75591429"
                              y3="1.18225318"
                              z3="-0.69542983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41062376"
                              y3="2.40348998"
                              z3="-2.35025221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.218749"
                              y3="0.16295209"
                              z3="1.15534802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.07651842"
                              y3="-0.56118624"
                              z3="1.57170298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12046592"
                              y3="0.19247773"
                              z3="1.62748542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60422929"
                              y3="2.33724901"
                              z3="-0.38090435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.98650028"
                              y3="1.6770486"
                              z3="0.40198439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.64442559"
                              y3="3.38036463"
                              z3="-0.04777778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.18634697"
                              y3="2.21160302"
                              z3="-1.30048059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96323441"
                              y3="0.40908486"
                              z3="-0.41352406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29434044"
                              y3="0.60458538"
                              z3="0.61239188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.75736907"
                              y3="-0.65830625"
                              z3="-0.55028069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.74106329"
                              y3="0.72595622"
                              z3="-1.11513808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41098965"
                              y3="2.62356758"
                              z3="-1.65446327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5671,1.1002,-.0481;2.6184,2.1172,-1.6621;.7814,1.9936,-.6665;2.7559,1.1823,-.6954;3.4106,2.4035,-2.3503;1.2187,.163,1.1553;2.0765,-.5612,1.5717;.1205,.1925,1.6275;-.6042,2.3372,-.3809;-.9865,1.677,.402;-.6444,3.3804,-.0478;-1.1863,2.2116,-1.3005;3.9632,.4091,-.4135;4.2943,.6046,.6124;3.7574,-.6583,-.5503;4.7411,.726,-1.1151;1.411,2.6236,-1.6545;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402575673895</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000787102028 0.000238199557 0.023160248439 0.006007231889</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000204747 0.000916108 0.002229414 0.002868925 0.008098442 0.011159097 0.012675026 0.021330539 0.025792033 0.040999804 0.048634373 0.052734438 0.058053767 0.066544973 0.081607797 0.094592633 0.098141488 0.106433401 0.115420845 0.124557142 0.143312376 0.153285364 0.157525695 0.185224209 0.219779353 0.239319905 0.268207047 0.299860870 0.320251402 0.324834191 0.447245709 0.527755730 0.710176912 0.734479238 0.800253275 0.907220665 0.939400010 0.956743686 1.033036531 1.068128944 1.138628979 1.207712867 1.224632343 1.291300830 1.407060049</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56743241"
                              y3="1.10093758"
                              z3="-0.04737928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62004129"
                              y3="2.12118063"
                              z3="-1.65851563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78281875"
                              y3="1.9966959"
                              z3="-0.66352118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75644867"
                              y3="1.18338966"
                              z3="-0.69434568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41264567"
                              y3="2.40867374"
                              z3="-2.34568931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21774728"
                              y3="0.16087211"
                              z3="1.15339711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.07299932"
                              y3="-0.56961811"
                              z3="1.56439278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12106533"
                              y3="0.19469614"
                              z3="1.62898527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60438133"
                              y3="2.33686439"
                              z3="-0.38115491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.97908035"
                              y3="1.68943899"
                              z3="0.415207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.65069733"
                              y3="3.38696951"
                              z3="-0.0693256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.18930846"
                              y3="2.18844277"
                              z3="-1.29650814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96287419"
                              y3="0.40802073"
                              z3="-0.41437945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29651829"
                              y3="0.60350502"
                              z3="0.61089212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.75453452"
                              y3="-0.659266"
                              z3="-0.55021991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73994326"
                              y3="0.72287857"
                              z3="-1.11801682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41306029"
                              y3="2.62849896"
                              z3="-1.64989721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5674,1.1009,-.0474;2.62,2.1212,-1.6585;.7828,1.9967,-.6635;2.7564,1.1834,-.6943;3.4126,2.4087,-2.3457;1.2177,.1609,1.1534;2.073,-.5696,1.5644;.1211,.1947,1.629;-.6044,2.3369,-.3812;-.9791,1.6894,.4152;-.6507,3.387,-.0693;-1.1893,2.1884,-1.2965;3.9629,.408,-.4144;4.2965,.6035,.6109;3.7545,-.6593,-.5502;4.7399,.7229,-1.118;1.4131,2.6285,-1.6499;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402579971715</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001210564460 0.000302544491 0.032597082981 0.008659404141</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000260962 0.000893933 0.002294616 0.002757330 0.007926862 0.011275392 0.012540682 0.021478313 0.025803303 0.040854706 0.048739898 0.053165679 0.058009465 0.066709069 0.078287188 0.091182235 0.095410648 0.103754492 0.113220019 0.120992210 0.142397069 0.153013231 0.154926965 0.184390599 0.229099051 0.238344786 0.271137721 0.299973886 0.316242955 0.325082787 0.445060824 0.524058634 0.708506014 0.729445650 0.829749408 0.907586240 0.937738287 0.957012560 1.033379311 1.085988151 1.190000111 1.216487515 1.242302558 1.370793565 1.433652651</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56745179"
                              y3="1.10077752"
                              z3="-0.04748891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.6223419"
                              y3="2.12660264"
                              z3="-1.65356304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78428625"
                              y3="1.99999227"
                              z3="-0.66040916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75697776"
                              y3="1.18451859"
                              z3="-0.69330949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41587818"
                              y3="2.4163915"
                              z3="-2.33868149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21570343"
                              y3="0.15680998"
                              z3="1.14941736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06787472"
                              y3="-0.5803585"
                              z3="1.55429879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.12039658"
                              y3="0.19457564"
                              z3="1.62833977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60421533"
                              y3="2.33695697"
                              z3="-0.38114083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.9695781"
                              y3="1.7098372"
                              z3="0.43626715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.6569095"
                              y3="3.39550409"
                              z3="-0.09988952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19315341"
                              y3="2.15584569"
                              z3="-1.28893411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96252833"
                              y3="0.40713976"
                              z3="-0.41524074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30071306"
                              y3="0.6054708"
                              z3="0.60817935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.75090649"
                              y3="-0.66025914"
                              z3="-0.54662599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73760557"
                              y3="0.71733084"
                              z3="-1.12340005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41585409"
                              y3="2.6350447"
                              z3="-1.64389791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5675,1.1008,-.0475;2.6223,2.1266,-1.6536;.7843,2,-.6604;2.757,1.1845,-.6933;3.4159,2.4164,-2.3387;1.2157,.1568,1.1494;2.0679,-.5804,1.5543;.1204,.1946,1.6283;-.6042,2.337,-.3811;-.9696,1.7098,.4363;-.6569,3.3955,-.0999;-1.1932,2.1558,-1.2889;3.9625,.4071,-.4152;4.3007,.6055,.6082;3.7509,-.6603,-.5466;4.7376,.7173,-1.1234;1.4159,2.635,-1.6439;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402582962310</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001766502115 0.000462869822 0.017225767675 0.005150586638</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000336023 0.000908325 0.002381628 0.002837180 0.007825265 0.011782113 0.012434608 0.021744224 0.025824336 0.040635714 0.048736194 0.051957682 0.058023036 0.065521015 0.079393480 0.092205064 0.098593291 0.103068796 0.114060460 0.120359132 0.143088831 0.150955721 0.153024754 0.185843823 0.229459816 0.241643425 0.270266205 0.300292706 0.320494760 0.326825379 0.440316189 0.522700681 0.720025496 0.729466919 0.819382864 0.907712173 0.937897657 0.957241459 1.033403507 1.084599531 1.176561877 1.213891667 1.229830131 1.328626144 1.407753547</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56830943"
                              y3="1.10181982"
                              z3="-0.0470079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62452274"
                              y3="2.13138868"
                              z3="-1.64958149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78605992"
                              y3="2.00336806"
                              z3="-0.65752311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75796195"
                              y3="1.18612964"
                              z3="-0.69226917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41856442"
                              y3="2.42253971"
                              z3="-2.33341295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21436599"
                              y3="0.15635044"
                              z3="1.14763761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06300005"
                              y3="-0.58681829"
                              z3="1.54804734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11995367"
                              y3="0.19923716"
                              z3="1.62868829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.6043112"
                              y3="2.33536683"
                              z3="-0.38148284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.9640274"
                              y3="1.7169498"
                              z3="0.44113784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66360749"
                              y3="3.39449859"
                              z3="-0.11387045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19394725"
                              y3="2.13861992"
                              z3="-1.28378438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96224312"
                              y3="0.40596225"
                              z3="-0.41629841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30747815"
                              y3="0.6098242"
                              z3="0.60391785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74535129"
                              y3="-0.66161208"
                              z3="-0.53953652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73434761"
                              y3="0.707809"
                              z3="-1.13174375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41839682"
                              y3="2.64074681"
                              z3="-1.63899681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5683,1.1018,-.047;2.6245,2.1314,-1.6496;.7861,2.0034,-.6575;2.758,1.1861,-.6923;3.4186,2.4225,-2.3334;1.2144,.1564,1.1476;2.063,-.5868,1.548;.12,.1992,1.6287;-.6043,2.3354,-.3815;-.964,1.7169,.4411;-.6636,3.3945,-.1139;-1.1939,2.1386,-1.2838;3.9622,.406,-.4163;4.3075,.6098,.6039;3.7454,-.6616,-.5395;4.7343,.7078,-1.1317;1.4184,2.6407,-1.639;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402577468152</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002568601513 0.000768702741 0.006029503440 0.001716998600</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000125959 0.001041187 0.002399593 0.003281334 0.008046832 0.012312450 0.013392900 0.022559907 0.026231516 0.040949539 0.048911318 0.052946925 0.058070037 0.066926717 0.083473856 0.092867826 0.101403894 0.109624169 0.118447624 0.138351828 0.147111253 0.152317987 0.184910833 0.199924479 0.231717699 0.243701899 0.269681252 0.300680626 0.324221561 0.351177874 0.457423104 0.579839900 0.721190626 0.742523275 0.817796104 0.907926471 0.939177452 0.957772780 1.033476137 1.066318137 1.184456361 1.215129402 1.225242400 1.340435326 1.406136452</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.5677436"
                              y3="1.10082249"
                              z3="-0.04753355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.6241438"
                              y3="2.13081138"
                              z3="-1.64971602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78535877"
                              y3="2.00212962"
                              z3="-0.65829437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75760454"
                              y3="1.18566068"
                              z3="-0.69238443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41851859"
                              y3="2.42244863"
                              z3="-2.33298623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21450778"
                              y3="0.15492093"
                              z3="1.14726458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06402365"
                              y3="-0.58722281"
                              z3="1.54823439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11983776"
                              y3="0.19621206"
                              z3="1.62769849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60437733"
                              y3="2.33596589"
                              z3="-0.38166433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.96407181"
                              y3="1.72127255"
                              z3="0.44716735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66156332"
                              y3="3.39816437"
                              z3="-0.11846482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19477064"
                              y3="2.13662849"
                              z3="-1.28325639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96229393"
                              y3="0.40639248"
                              z3="-0.41614665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30560646"
                              y3="0.60830368"
                              z3="0.60476449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74703605"
                              y3="-0.66073434"
                              z3="-0.54185182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73494699"
                              y3="0.71075203"
                              z3="-1.12933217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41782297"
                              y3="2.63965243"
                              z3="-1.63957733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5677,1.1008,-.0475;2.6241,2.1308,-1.6497;.7854,2.0021,-.6583;2.7576,1.1857,-.6924;3.4185,2.4224,-2.333;1.2145,.1549,1.1473;2.064,-.5872,1.5482;.1198,.1962,1.6277;-.6044,2.336,-.3817;-.9641,1.7213,.4472;-.6616,3.3982,-.1185;-1.1948,2.1366,-1.2833;3.9623,.4064,-.4161;4.3056,.6083,.6048;3.747,-.6607,-.5419;4.7349,.7108,-1.1293;1.4178,2.6397,-1.6396;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402586357265</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000784214367 0.000211254575 0.007038382862 0.002475812554</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000160090 0.001050998 0.002330544 0.003281436 0.008051879 0.012210852 0.013015185 0.022007455 0.026020387 0.040950482 0.048417762 0.052927990 0.058073506 0.066921158 0.083495125 0.092919959 0.101413499 0.109282805 0.118451088 0.137891641 0.145702369 0.152556013 0.178092097 0.200399283 0.211528919 0.243063397 0.260077131 0.299916394 0.322629294 0.348616757 0.451884739 0.555837077 0.663562218 0.738651035 0.749631461 0.905092288 0.939256180 0.949803790 0.968816960 1.033551086 1.196879053 1.223208104 1.230352834 1.356006316 1.405209993</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56758398"
                              y3="1.10041539"
                              z3="-0.0476003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62335451"
                              y3="2.12918237"
                              z3="-1.6508731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78471093"
                              y3="2.00076124"
                              z3="-0.65917149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75735687"
                              y3="1.18520739"
                              z3="-0.69257551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41763768"
                              y3="2.42030713"
                              z3="-2.33437213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21535547"
                              y3="0.15593143"
                              z3="1.14868183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06691901"
                              y3="-0.58134988"
                              z3="1.55343658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11920171"
                              y3="0.19317301"
                              z3="1.62602722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60437325"
                              y3="2.33631554"
                              z3="-0.38152036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.96597025"
                              y3="1.72050998"
                              z3="0.44545032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.65939294"
                              y3="3.39782031"
                              z3="-0.11525532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19421133"
                              y3="2.1414702"
                              z3="-1.28363741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96221425"
                              y3="0.4062882"
                              z3="-0.41646195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30149256"
                              y3="0.60264656"
                              z3="0.60648485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74919777"
                              y3="-0.66000653"
                              z3="-0.5488902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73671618"
                              y3="0.71589533"
                              z3="-1.12473698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41686865"
                              y3="2.63761288"
                              z3="-1.64106488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5676,1.1004,-.0476;2.6234,2.1292,-1.6509;.7847,2.0008,-.6592;2.7574,1.1852,-.6926;3.4176,2.4203,-2.3344;1.2154,.1559,1.1487;2.0669,-.5813,1.5534;.1192,.1932,1.626;-.6044,2.3363,-.3815;-.966,1.7205,.4455;-.6594,3.3978,-.1153;-1.1942,2.1415,-1.2836;3.9622,.4063,-.4165;4.3015,.6026,.6065;3.7492,-.66,-.5489;4.7367,.7159,-1.1247;1.4169,2.6376,-1.6411;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402587292800</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000882178889 0.000161278645 0.013482785543 0.003570192329</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000187035 0.000909394 0.002483048 0.003226317 0.008052042 0.012264799 0.013754800 0.022058748 0.026019233 0.040960740 0.048295292 0.053857278 0.058012619 0.067680110 0.083441519 0.093395037 0.101572290 0.108618670 0.118549865 0.136965096 0.141357078 0.153817139 0.191291885 0.198567505 0.219759016 0.245955604 0.257127785 0.299599781 0.321054790 0.346888834 0.446156938 0.584137023 0.619551453 0.740368414 0.764736776 0.904929908 0.929299737 0.940017680 0.977060407 1.034173986 1.195449026 1.223806178 1.235517164 1.400345645 1.551733902</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56777679"
                              y3="1.10071875"
                              z3="-0.04732338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62406165"
                              y3="2.13090373"
                              z3="-1.64927442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78531192"
                              y3="2.00210639"
                              z3="-0.65788586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75762465"
                              y3="1.18576874"
                              z3="-0.69207277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.4185653"
                              y3="2.42258277"
                              z3="-2.33222024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21496646"
                              y3="0.1550893"
                              z3="1.14788675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.0656333"
                              y3="-0.58458977"
                              z3="1.55083379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11898087"
                              y3="0.1935391"
                              z3="1.62573756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60439099"
                              y3="2.33625483"
                              z3="-0.38156696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.96160641"
                              y3="1.72939391"
                              z3="0.45412136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66196724"
                              y3="3.40110853"
                              z3="-0.12850749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19627212"
                              y3="2.12798742"
                              z3="-1.27992552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96197079"
                              y3="0.4057116"
                              z3="-0.41704979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30033927"
                              y3="0.59898229"
                              z3="0.60659963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74864655"
                              y3="-0.65991959"
                              z3="-0.55271383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73727901"
                              y3="0.71681318"
                              z3="-1.12363739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41774198"
                              y3="2.63972938"
                              z3="-1.63908026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5678,1.1007,-.0473;2.6241,2.1309,-1.6493;.7853,2.0021,-.6579;2.7576,1.1858,-.6921;3.4186,2.4226,-2.3322;1.215,.1551,1.1479;2.0656,-.5846,1.5508;.119,.1935,1.6257;-.6044,2.3363,-.3816;-.9616,1.7294,.4541;-.662,3.4011,-.1285;-1.1963,2.128,-1.2799;3.962,.4057,-.417;4.3003,.599,.6066;3.7486,-.6599,-.5527;4.7373,.7168,-1.1236;1.4177,2.6397,-1.6391;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402588219825</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000734324895 0.000138304094 0.005165280735 0.001525526111</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000330481 0.000816635 0.002503189 0.003180175 0.008039061 0.012151925 0.013877896 0.021831328 0.025948573 0.040957915 0.048388753 0.052326193 0.057899420 0.067534593 0.082650783 0.090851169 0.101594356 0.109060411 0.117223754 0.133386975 0.140504945 0.152869147 0.188785954 0.197559555 0.218913089 0.245857694 0.258934633 0.299637519 0.323692690 0.375554836 0.438162088 0.562060483 0.656851061 0.741493764 0.804331280 0.903533755 0.919439027 0.943791242 0.976010712 1.034554451 1.194650181 1.224019528 1.235492638 1.398695867 1.520146589</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56783889"
                              y3="1.10083179"
                              z3="-0.04722553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62422019"
                              y3="2.13129747"
                              z3="-1.64904451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78548599"
                              y3="2.00248407"
                              z3="-0.6575642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75770713"
                              y3="1.18592781"
                              z3="-0.69198754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41869156"
                              y3="2.42311179"
                              z3="-2.33202234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21482105"
                              y3="0.15476119"
                              z3="1.14758336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06540259"
                              y3="-0.58529752"
                              z3="1.55032225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11882138"
                              y3="0.19331143"
                              z3="1.62544877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60432336"
                              y3="2.33638241"
                              z3="-0.38141433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.95981895"
                              y3="1.73340971"
                              z3="0.45764873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66272356"
                              y3="3.40224481"
                              z3="-0.13367278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19724173"
                              y3="2.12296956"
                              z3="-1.27795794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.9618855"
                              y3="0.4055031"
                              z3="-0.41719657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29874782"
                              y3="0.59638374"
                              z3="0.60729332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74895978"
                              y3="-0.65979012"
                              z3="-0.5557483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73823045"
                              y3="0.7183974"
                              z3="-1.12185083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41795707"
                              y3="2.64025191"
                              z3="-1.63869038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5678,1.1008,-.0472;2.6242,2.1313,-1.649;.7855,2.0025,-.6576;2.7577,1.1859,-.692;3.4187,2.4231,-2.332;1.2148,.1548,1.1476;2.0654,-.5853,1.5503;.1188,.1933,1.6254;-.6043,2.3364,-.3814;-.9598,1.7334,.4576;-.6627,3.4022,-.1337;-1.1972,2.123,-1.278;3.9619,.4055,-.4172;4.2987,.5964,.6073;3.749,-.6598,-.5557;4.7382,.7184,-1.1219;1.418,2.6403,-1.6387;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402588573617</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000320938723 0.000089574986 0.003972346248 0.001254978223</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000281335 0.000758736 0.002507769 0.003071394 0.008006855 0.012309374 0.013817468 0.022006006 0.026320550 0.040955839 0.048601253 0.049562898 0.058037411 0.067379033 0.082460346 0.093015582 0.101618116 0.109251130 0.116114916 0.136542739 0.144055328 0.152163906 0.185907303 0.199976622 0.213069507 0.245920867 0.262260549 0.299703441 0.323756285 0.351992105 0.442525656 0.570988216 0.662952034 0.740635726 0.761302328 0.904786890 0.933872587 0.941250070 0.974972615 1.033319742 1.194260296 1.216522759 1.224611516 1.352695845 1.402893228</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56791757"
                              y3="1.10107944"
                              z3="-0.04705761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62426061"
                              y3="2.13133254"
                              z3="-1.64910187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78563641"
                              y3="2.00283446"
                              z3="-0.65734853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75776047"
                              y3="1.18605046"
                              z3="-0.69192642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41865854"
                              y3="2.42302284"
                              z3="-2.33225879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21463004"
                              y3="0.15440244"
                              z3="1.14721272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06513497"
                              y3="-0.58584165"
                              z3="1.54979898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11862769"
                              y3="0.19271506"
                              z3="1.62503573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60421843"
                              y3="2.33659124"
                              z3="-0.38114273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.95826047"
                              y3="1.73670726"
                              z3="0.4605306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66321965"
                              y3="3.40325653"
                              z3="-0.13764512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.1981182"
                              y3="2.11933489"
                              z3="-1.2761466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.9618691"
                              y3="0.40545225"
                              z3="-0.4171853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29725344"
                              y3="0.59425517"
                              z3="0.60820149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74951593"
                              y3="-0.65968654"
                              z3="-0.55836949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73915956"
                              y3="0.72024886"
                              z3="-1.12004154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41805422"
                              y3="2.6404253"
                              z3="-1.63863437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5679,1.1011,-.0471;2.6243,2.1313,-1.6491;.7856,2.0028,-.6573;2.7578,1.1861,-.6919;3.4187,2.423,-2.3323;1.2146,.1544,1.1472;2.0651,-.5858,1.5498;.1186,.1927,1.625;-.6042,2.3366,-.3811;-.9583,1.7367,.4605;-.6632,3.4033,-.1376;-1.1981,2.1193,-1.2761;3.9619,.4055,-.4172;4.2973,.5943,.6082;3.7495,-.6597,-.5584;4.7392,.7202,-1.12;1.4181,2.6404,-1.6386;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402588761515</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000120157112 0.000036621733 0.001561553039 0.000483962424</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000248662 0.000844092 0.002539662 0.002830705 0.007962953 0.012251516 0.014045419 0.022027857 0.026252378 0.040997135 0.047979293 0.048749774 0.058103922 0.067060313 0.081774926 0.091877042 0.101612183 0.108958735 0.114895446 0.135406217 0.140732695 0.155050850 0.182538671 0.203971403 0.211663880 0.247325861 0.258172325 0.299810458 0.319297626 0.336102395 0.435594317 0.557886875 0.643248397 0.735941294 0.740190834 0.904183859 0.932972539 0.940737186 0.974837503 1.033588582 1.153603052 1.199783808 1.224415420 1.390660546 1.401856724</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.56787033"
                              y3="1.10100725"
                              z3="-0.04711645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62426523"
                              y3="2.13133686"
                              z3="-1.64913183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78562418"
                              y3="2.00282381"
                              z3="-0.65738114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.7577389"
                              y3="1.18601156"
                              z3="-0.6919612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41867436"
                              y3="2.42310142"
                              z3="-2.3322771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21448026"
                              y3="0.15400858"
                              z3="1.14685759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06482886"
                              y3="-0.58674572"
                              z3="1.54900752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11862035"
                              y3="0.19256142"
                              z3="1.62492946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60416953"
                              y3="2.33672784"
                              z3="-0.381006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.957669"
                              y3="1.73823225"
                              z3="0.46187165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66320006"
                              y3="3.40368689"
                              z3="-0.13920667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19854245"
                              y3="2.11807992"
                              z3="-1.27536023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96191967"
                              y3="0.4055752"
                              z3="-0.41704053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29703901"
                              y3="0.59435092"
                              z3="0.60845631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74979784"
                              y3="-0.65962127"
                              z3="-0.55837087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73932644"
                              y3="0.72061518"
                              z3="-1.11968171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41805742"
                              y3="2.64042846"
                              z3="-1.63866763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5679,1.101,-.0471;2.6243,2.1313,-1.6491;.7856,2.0028,-.6574;2.7577,1.186,-.692;3.4187,2.4231,-2.3323;1.2145,.154,1.1469;2.0648,-.5867,1.549;.1186,.1926,1.6249;-.6042,2.3367,-.381;-.9577,1.7382,.4619;-.6632,3.4037,-.1392;-1.1985,2.1181,-1.2754;3.9619,.4056,-.417;4.297,.5944,.6085;3.7498,-.6596,-.5584;4.7393,.7206,-1.1197;1.4181,2.6404,-1.6387;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402588810369</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000122846464 0.000031714093 0.001154647768 0.000352976319</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000214141 0.000891675 0.002515459 0.002671159 0.008018999 0.012308513 0.013955677 0.021895761 0.026314081 0.040986909 0.046619347 0.048867426 0.058138985 0.065584521 0.080370290 0.091168805 0.101000970 0.109272861 0.115227389 0.132800209 0.145750780 0.155019757 0.179288863 0.201133572 0.205055205 0.246731284 0.250897882 0.299613892 0.319160926 0.335097305 0.431231959 0.551994189 0.611279581 0.739030470 0.764802001 0.904718420 0.921258483 0.942483994 0.976596810 1.033920892 1.121102676 1.204797666 1.225974066 1.399954175 1.483438039</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter"
                       dataType="xsd:integer"
                       dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="1.5678478"
                              y3="1.10096322"
                              z3="-0.04715126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.6243007"
                              y3="2.13140678"
                              z3="-1.64906097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="0.78563949"
                              y3="2.00285914"
                              z3="-0.65735303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="2.75773848"
                              y3="1.1860073"
                              z3="-0.69195616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="3.41873767"
                              y3="2.42323518"
                              z3="-2.33215214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="1.21433206"
                              y3="0.15367128"
                              z3="1.14655734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="2.06461631"
                              y3="-0.58709668"
                              z3="1.54860349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="0.11846852"
                              y3="0.1920561"
                              z3="1.6245922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.60413758"
                              y3="2.33680136"
                              z3="-0.38090909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-0.95718406"
                              y3="1.73927746"
                              z3="0.46282734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.66323995"
                              y3="3.40405933"
                              z3="-0.14036132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.19884039"
                              y3="2.1171817"
                              z3="-1.27482801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.96195887"
                              y3="0.40563648"
                              z3="-0.41697168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.29724261"
                              y3="0.59473877"
                              z3="0.60846014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.74982849"
                              y3="-0.65965409"
                              z3="-0.55794743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="4.73925184"
                              y3="0.72051905"
                              z3="-1.119843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="1.41810095"
                              y3="2.6405182"
                              z3="-1.63858526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5678,1.101,-.0472;2.6243,2.1314,-1.6491;.7856,2.0029,-.6574;2.7577,1.186,-.692;3.4187,2.4232,-2.3322;1.2143,.1537,1.1466;2.0646,-.5871,1.5486;.1185,.1921,1.6246;-.6041,2.3368,-.3809;-.9572,1.7393,.4628;-.6632,3.4041,-.1404;-1.1988,2.1172,-1.2748;3.962,.4056,-.417;4.2972,.5947,.6085;3.7498,-.6597,-.5579;4.7393,.7205,-1.1198;1.4181,2.6405,-1.6386;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402588831223</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000066302513 0.000015715752 0.000889135290 0.000249936200</array>
               <array dataType="xsd:double" dictRef="g: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="45">0.000267486 0.000812353 0.002268182 0.002840152 0.008063236 0.012127279 0.013670763 0.021097128 0.026300088 0.040854184 0.046478308 0.050094258 0.057974996 0.063346869 0.079191575 0.093488049 0.100576080 0.110052016 0.113882156 0.128585646 0.150419595 0.153275768 0.176228473 0.195906369 0.205145925 0.245036075 0.250528412 0.299865695 0.326208663 0.336542647 0.449646878 0.549282925 0.594547330 0.740495479 0.764884052 0.904850172 0.914815740 0.942516763 0.973677628 1.033413357 1.074181978 1.205011238 1.227037030 1.398385789 1.457370987</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="45">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="45">73.13392691 122.65426800 140.14108553 241.21488678 257.27097083 294.11437141 314.09673616 320.18073016 475.35630337 595.68100600 691.43120992 710.02595807 726.86329591 764.23577629 870.25483009 914.15715374 974.32384523 1062.51629906 1097.10230932 1140.27082120 1146.15784626 1149.78328750 1202.58966163 1246.38031313 1298.32553902 1374.17434043 1433.44050921 1437.51075176 1451.76981593 1452.90905328 1461.98126491 1465.02662772 1472.11883096 1503.42022484 1579.10712533 1634.09098546 2655.49419846 2766.73588603 3104.60379244 3106.18969197 3221.24255148 3224.99025687 3233.95725084 3254.04782209 3309.36108805</array>
                     <array dataType="xsd:double" dictRef="cc:redmass" size="45">1.06539383 1.05432494 2.62551931 1.03857394 3.55933774 2.56164038 3.49476602 2.62972291 2.66253883 4.56774924 3.25368722 4.12403340 6.00563124 2.67362060 1.90405444 1.44783212 1.46075333 1.99775281 1.61819855 2.55437358 1.36188502 1.36609034 1.30458860 1.47427332 2.51493024 6.01150681 1.41056968 1.69106490 1.88610400 1.04457472 1.29010266 1.03538532 1.92343591 1.61934820 5.80048291 5.72409901 1.05316677 1.13373685 1.03316040 1.03365777 1.10965367 1.11009077 1.10910478 1.10820256 1.10582566</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.0003305976 0.0001356222 0.0060040710 0.0001773208 0.0000260079 0.0196360602 0.0001364468 0.0000303987 0.0308223655 0.0002066794 0.0001597036 -0.0017713352 0.0000510734 0.0000796423 0.0271871107 -0.0011655406 0.0000662834 -0.0143209447 -0.0023925670 -0.0020828629 -0.1012351783 -0.0022955997 0.0022620263 0.0572991864 0.0004008696 -0.0008519406 -0.0368659636 -0.0062979617 0.0100606326 0.5154275524 -0.1499824324 0.4610629590 -0.3449997049 0.1566358625 -0.4739554435 -0.3228345311 0.0000003880 0.0004847943 -0.0269913199 0.0235210800 0.0249508845 -0.0174697505 -0.0235159186 -0.0237654625 -0.0175844449 -0.0004889067 0.0007536924 -0.0681147352 0.0001370783 -0.0000204714 0.0345582119 0.0001839626 -0.0005480831 -0.0246289481 0.0001024162 -0.0007549468 0.0264167872 0.0000947421 -0.0004575143 0.0038629930 0.0000381855 -0.0005027607 -0.0210780435 -0.0005509162 -0.0004039694 0.0458332647 -0.0007850683 -0.0004574033 -0.0017611020 -0.0020999383 -0.0034080102 -0.0205564584 -0.0016876865 0.0014251368 0.0511893608 -0.0002027290 0.0010310074 -0.0244446121 -0.0015776072 -0.0001897364 -0.0952378531 -0.0053813244 -0.0542290416 -0.0004375276 0.0062064555 0.0593577450 -0.0025955340 0.0005899758 0.0014838016 0.0013363909 0.1061784967 0.4828902250 0.2861428315 -0.1001027007 -0.4773456557 0.2843306306 -0.0046222324 0.0042316001 -0.5746766646 0.0001688253 -0.0006058396 0.0387420780 0.0004185655 -0.0008147510 -0.0116498867 0.0001651949 -0.0003483860 -0.1084571980 0.0003783205 -0.0005862309 -0.0165928328 0.0005814948 -0.0005412089 -0.0286886122 0.0002735678 -0.0003164325 -0.1536770798 -0.0045992565 -0.0022145340 -0.2045379190 -0.0068204683 -0.0066228562 -0.2938795957 -0.0077581925 0.0013555222 -0.3152762666 -0.0010321652 0.0000149192 0.2024812160 -0.0007185771 0.0042457702 0.4228677540 0.1131245768 0.1687066891 0.1829631920 -0.1165126609 -0.1712806736 0.1878252977 0.0034376368 0.0038170495 0.2064943055 -0.1220140153 0.1425352940 0.3302834061 0.1381532992 -0.1305846788 0.3284329362 -0.0008482289 0.0064249485 0.1466559384 0.0003191149 -0.0004595160 -0.1016391286 -0.0006344536 0.0000341021 0.0213152039 -0.0001349769 -0.0000022932 -0.0114374707 -0.0004138975 0.0001444955 0.0263510189 -0.0004320001 -0.0002827590 -0.0087042072 0.0002947440 -0.0002759460 -0.0087915395 0.0019049532 -0.0000926860 -0.0097788722 0.0002914083 -0.0004415382 -0.7179710098 0.0070814294 -0.0009463226 0.6736457258 -0.0001925956 0.0006997569 -0.0213562266 -0.0010584457 -0.0010186792 -0.1081560248 -0.0179850106 -0.0635687412 0.0003430675 0.0179702352 0.0669920229 -0.0018745241 -0.0002789564 -0.0007326199 0.0225947538 -0.0239253978 -0.0252094389 0.0123409913 0.0234866729 0.0241228454 0.0121126447 0.0001614961 -0.0009689582 0.0666449484 -0.0000429775 0.0003066623 -0.0143239495 0.0004166169 -0.0034558723 -0.3164979409 0.0001013804 -0.0033165200 0.0840506473 0.0000720196 -0.0025320092 -0.1263725805 0.0005283539 -0.0026442456 -0.2084837499 0.0005860710 -0.0038931781 0.2898114282 -0.0037941427 -0.0027534025 0.1471230736 -0.0056856867 -0.0074420129 0.2758475101 -0.0059933157 0.0045771065 0.5149107424 -0.0035251426 0.0054009375 0.0670900971 -0.0099803327 0.0082874886 0.1981567880 0.1229294845 0.1113731815 0.0839943999 -0.1257333478 -0.0948063674 0.0857971161 0.0053438444 0.0091441901 0.0989954166 -0.2186307526 -0.0528339231 0.1200270249 0.2435599324 0.0753230002 0.1198814773 -0.0031185049 0.0146176202 0.3221480516 0.0005288862 -0.0032929323 0.1313518114 -0.0394449290 0.0462302041 -0.0093804634 -0.0089646827 0.0354719110 0.0060904332 -0.0368637934 0.0443485637 -0.0104808721 -0.0403098529 0.0211160588 0.0016868998 0.0053484311 0.0260382159 0.0167360402 0.2697244235 0.0628310678 -0.0003878559 0.4037958664 0.3444624160 0.0025444290 0.4358095505 -0.2006952264 0.0041059842 -0.0253136984 0.0046439156 0.0077872800 0.0313835672 -0.0018403499 0.0247180243 -0.0359695209 -0.0070944671 0.0078614494 -0.0553824029 -0.0332961572 0.0064997032 -0.1020626096 -0.2143234702 0.0032189659 -0.2069618832 -0.2479330697 0.0092459563 -0.2142695904 -0.2673352734 0.0081327429 0.0744610334 -0.3249350973 -0.0076702013 -0.0157839153 0.0460971827 -0.0027080348 -0.0034002327 -0.0006243468 0.0428407934 -0.0005388120 -0.0004746459 -0.1940502305 -0.0029686095 0.0007040680 0.2524968537 -0.0027786555 -0.0013798882 -0.2205761027 0.0007947867 -0.0010864607 -0.3936866512 0.0148518490 -0.0003301827 -0.0132094538 0.0245370062 0.0190675481 0.1523774124 0.0241041106 -0.0174541301 -0.2457168745 -0.0033555704 0.0064924402 -0.1092614394 -0.0127311800 0.0031214790 -0.3075926025 -0.2464768803 -0.1313807921 -0.1757524520 0.2500229400 0.1528877996 -0.1767064190 -0.0020884777 -0.0053542597 0.0870779251 -0.2476321793 -0.0219810556 0.1427509832 0.2435854096 0.0102715664 0.1417705511 0.0012697073 -0.0073165435 0.2764300813 -0.0005855146 0.0004606857 0.1692389910 0.0245434134 0.0869638812 -0.0053311605 0.0073644414 0.0787113204 -0.0023167887 0.0262106529 0.0548356518 0.0026336542 0.0199172155 0.0727095073 -0.0086858114 0.0009803622 0.0838290691 -0.0026020442 -0.1602372811 0.0886769289 0.0013217910 -0.2490915196 -0.0916757702 0.0010939673 -0.2433218349 0.2277244877 0.0075821283 0.1149935551 -0.2386182618 -0.0005487996 0.3984870927 -0.2538966192 -0.0058526010 -0.0026305490 -0.3828571863 0.0043607648 0.0097995759 -0.3704629426 -0.0027865283 -0.0283309905 -0.1225781167 0.0043374742 -0.1391594455 -0.1639639554 0.0077278745 -0.1227350977 -0.1710031361 0.0103750137 0.1288823716 -0.2207851075 0.0071626000 -0.0060111620 0.0669538217 0.0063725415 0.1594823760 0.0099800483 -0.0009525787 -0.1123225361 0.0946453202 -0.0012370375 0.0587029320 -0.1368776917 0.0006003398 0.0569916544 0.1419328467 0.0003643617 -0.2652515098 0.1964376625 -0.0050617329 0.0027129734 0.0084960894 -0.0003658174 -0.1541658888 -0.3131157643 -0.0008286705 -0.1908563988 0.3128506365 0.0009321968 -0.0057855860 0.0990160108 0.0002298609 -0.3218591725 0.1222123511 -0.0017974013 0.1216282543 0.2589143084 -0.0077222655 0.1123396130 0.2574312532 0.0078835543 0.0073897943 -0.1012704952 0.0005390758 -0.1463019537 -0.1718760671 -0.0028613934 -0.1474425784 -0.1722435634 0.0047498614 0.2360807650 -0.2443458961 0.0008481729 -0.1052178350 -0.1171861487 0.0008180082 0.0143439287 -0.0953269994 -0.0021649845 -0.0181544644 0.0761638417 -0.0005002520 0.1282212997 0.0333815595 -0.0007114968 -0.1314110672 0.0435000075 -0.0013074124 0.0564081192 0.0273894293 0.0008011168 0.0134616570 -0.2933965566 0.0005424038 -0.0020783166 -0.3341426504 0.0017877294 0.0012099361 -0.2830263518 0.0010871643 0.2826987338 0.0792315439 0.0011942287 0.2770323026 0.0821747735 0.0027622863 0.2641490275 0.0687469352 -0.0046723226 0.2616712710 0.0667610734 0.0072881377 -0.3020418613 0.0673707230 0.0016231144 -0.3024190278 0.0574540964 -0.0051206307 -0.3005541595 0.0575588348 0.0088143872 -0.2443954408 0.0284068309 0.0024892786 0.0116543727 0.0610373940 0.0003654761 -0.0000894491 0.0001422672 -0.1513822103 0.0016094251 -0.0010589164 -0.2175703011 0.0002075110 -0.0001118635 -0.0889089971 -0.0000276498 -0.0013321094 0.2418176193 0.0027795246 -0.0011018954 -0.8152419931 -0.0001455062 0.0022835944 -0.0202114725 -0.0000522140 0.0023488767 0.0401110665 0.0004170100 0.0039929881 0.2175479231 -0.0006785215 -0.0008363541 -0.0133087799 0.0006277043 0.0000750609 0.0402913015 0.0914963464 0.0264830404 0.0235337431 -0.0947664935 -0.0283369109 0.0227871479 -0.0025936980 0.0015937326 0.0247095103 0.1856155102 -0.0312557901 -0.0472037329 -0.1895250651 0.0370213909 -0.0468810420 -0.0038150655 0.0021566213 -0.0618493576 0.0019559629 -0.0010341970 0.2145068565 0.0001236435 -0.0107144710 0.0109471337 -0.0171807736 0.1468432438 -0.0018883588 -0.0615793147 0.0858399090 -0.0120266726 0.0610749736 0.0871327363 -0.0021316327 -0.0404590274 0.1707155772 -0.0075839532 0.0210703308 -0.3782223012 0.0026679956 -0.0004884020 -0.4521255933 -0.0081841110 0.0351697347 -0.4290035206 -0.0051685118 -0.1679869269 -0.0324603301 -0.0028806129 -0.0057486956 -0.0481447952 0.0040640105 -0.2253606051 -0.1211255222 0.0109798837 -0.2424780520 -0.1257420262 -0.0068232648 0.1983715513 -0.0431965024 -0.0022812306 0.1066036868 -0.0838790421 -0.0012429778 0.1135141057 -0.0874976526 0.0016020717 0.3135743669 -0.1111846771 -0.0020509661 -0.0313923596 0.1652650396 0.0097581717 -0.0011455570 0.0007136336 0.4124110753 -0.0015572285 -0.0063159112 -0.0565497065 0.0034587755 -0.0033755960 -0.3749193600 -0.0026914051 -0.0032959022 -0.1612327523 -0.0024679231 -0.0062275165 0.0077802355 -0.0025944802 0.0162360988 0.0610819337 0.0018144404 0.0286156189 -0.3981098438 0.0018126442 0.0066489691 -0.2980999264 0.0101267099 0.0031498920 -0.0445546125 0.0099470108 0.0065326267 0.1198573906 0.3478504203 0.1023279428 0.0919520564 -0.3305784090 -0.0914560095 0.0895481218 -0.0061637824 0.0006746210 -0.0218222157 -0.1557403811 0.0425974763 0.0444925432 0.1525275290 -0.0381139583 0.0437140942 -0.0106877218 0.0034584193 0.0643419625 -0.0008494364 -0.0084840395 0.2569330186 -0.0723679765 -0.0045854630 -0.0038965856 -0.1490051869 -0.0310375163 0.0002100963 0.0130685213 0.0275019262 0.0014764932 0.0088724158 -0.0360998490 0.0028987708 -0.2224357549 0.0121360844 -0.0053754408 -0.1129691164 0.0030060333 -0.0005151025 0.1433680800 0.5330508776 0.0033461142 0.1993123834 -0.4905283391 0.0055007310 0.2030783667 0.0691502504 0.0008377694 0.1774478605 0.0740391252 0.0018706855 0.2000202225 0.0841181137 -0.0089133435 0.2016652811 0.0818757031 0.0078711502 0.1764705308 -0.0573315433 -0.0005981327 0.1755133395 -0.0516129252 0.0049743237 0.1715412730 -0.0518215805 -0.0069605710 0.1384336084 -0.0307782996 -0.0040016817 -0.1539501813 0.0150838142 -0.0008950000 0.0200952606 0.0011751337 -0.0001961193 0.0806301718 0.0809255990 0.0005895893 0.0338171102 -0.0635359342 0.0003174496 0.0347608809 0.0873709620 -0.0006199338 0.0093198856 0.1365972755 0.0013901849 -0.1574645911 -0.0190166347 -0.0006195859 0.1457505285 0.6078628880 0.0015993562 0.2180421360 -0.6184321821 0.0054116974 -0.0741563163 -0.0382607586 0.0001449473 -0.1867353504 -0.0346382242 -0.0012434735 -0.0163511505 0.0354562926 -0.0042265637 -0.0179557094 0.0344965422 0.0029279400 -0.0617717381 0.0321112051 0.0003968863 -0.1305014258 -0.0084836307 -0.0082061365 -0.1309649713 -0.0106526897 0.0107856363 0.0733684376 -0.0524565965 -0.0015410644 0.0879816881 -0.0804301854 -0.0005083366 0.0000104462 -0.0000265660 0.0049768259 0.0002757775 -0.0008518772 0.1883657582 0.0000234387 0.0002611347 -0.0112992241 -0.0002328142 0.0000754652 -0.0468051573 -0.0003531718 0.0009150602 -0.9718313002 0.0003427876 0.0003157957 0.0106801002 0.0000644433 0.0000583627 -0.0454669620 -0.0001623340 0.0005366971 -0.0377480454 -0.0000309929 0.0000804987 -0.0013253294 0.0010561897 0.0002091174 0.0068362736 0.0097558064 0.0043445745 0.0015704776 -0.0105838712 -0.0052999652 0.0013925320 -0.0006834778 0.0004676891 -0.0107771845 -0.0676965327 0.0210011326 0.0210911457 0.0662471514 -0.0212117029 0.0212180149 0.0023970641 -0.0015905508 0.0400185910 0.0002547009 -0.0002272122 -0.0363039733 -0.0002976089 -0.0004081173 -0.0916827161 0.0002896484 0.0000561168 -0.0102916301 -0.0002444796 0.0000768587 0.0156692402 0.0001753928 0.0003694585 0.0162522694 -0.0013881309 0.0011237534 0.0291239351 -0.0002315846 0.0003967626 0.1875558801 -0.0022195294 0.0000306202 -0.6933748026 -0.0018483316 -0.0063497466 -0.6836793718 -0.0002841436 0.0007692051 0.0037490969 0.0037936776 0.0002680873 -0.0095933375 -0.0279722684 -0.0086914224 -0.0070387001 0.0262301843 0.0062249625 -0.0076428354 0.0005898750 0.0008514629 0.0080727499 0.0411250195 -0.0136379977 -0.0119914250 -0.0459296372 0.0118556183 -0.0108188508 0.0023414769 -0.0002288256 -0.0209536123 0.0004182807 -0.0011685547 -0.0002128267 0.0627999876 0.0053039892 -0.0002767131 -0.0222004039 -0.0085273510 0.0003131941 0.0667700122 -0.0622648898 -0.0003658825 0.0061585234 -0.0476124979 -0.0000656722 0.2708790211 -0.2016476524 -0.0015667769 -0.0164239842 0.0041780699 0.0017191533 0.0457436501 0.1384829403 -0.0060495140 -0.0125000918 0.0055477959 -0.0062314089 -0.0172904637 -0.1312178668 0.0002243752 -0.6940495681 -0.0890327502 -0.0009151710 0.2046561070 0.2795331978 -0.0770932702 0.1832731565 0.2815011323 0.0746749626 -0.0295911334 -0.0281654815 -0.0002393669 0.0871390072 0.0474178930 0.0176646426 0.0888987207 0.0472519939 -0.0181181312 -0.1641302701 0.0544407277 0.0009025974 -0.0553457147 0.2053834335 0.0002657656 0.0514039825 -0.0114544691 0.0005226807 -0.0148592704 -0.1627927517 -0.0006895296 0.0084179771 0.0333873671 -0.0008406744 0.0420529602 0.0309233284 -0.0008555536 0.2584261906 -0.3640534398 0.0018353543 -0.0098182023 0.0037497823 -0.0008257901 -0.0024728734 0.0151504711 0.0014852839 0.0363260518 -0.0699351461 0.0022906709 -0.0198917343 0.0121909811 0.0014963663 0.0545502228 0.0069281673 -0.0036362045 -0.0474354911 -0.0272023308 0.0063015681 -0.0339587814 -0.0274206101 -0.0092370105 0.0015321405 0.1235217235 0.0010916241 -0.4063376439 -0.1595038972 -0.0755888638 -0.4147181367 -0.1609466018 0.0788543407 0.5364739823 -0.2097622225 -0.0024895403 -0.0569576222 0.0375010118 0.0002839324 0.2390482386 0.0080796350 0.0002507477 -0.0858172383 -0.0567600139 0.0007997604 0.0834647068 0.0412607473 0.0069749940 0.0987113560 -0.0608115247 -0.0063502193 -0.0878265533 -0.0678370407 -0.0022941932 -0.0495759527 0.0012132553 -0.0000544948 0.0376619013 0.1793889616 0.0002933645 0.0564451619 -0.1631541066 0.0007101392 -0.1034482074 0.0959263775 -0.0110082609 0.3961202435 0.0604707152 0.0248172323 -0.2437123471 -0.2765417593 0.0967656685 -0.3118910215 -0.2808061461 -0.0700522891 -0.1092823459 -0.0651026421 0.0095881767 0.1763438299 0.1062275923 0.0424014538 0.1067478237 0.1413458730 -0.0654953650 -0.4487260387 0.1398405939 -0.0211498100 -0.0692634730 0.0454913875 -0.0006967775 0.0116211563 0.0006733711 -0.0027264719 -0.0041121851 -0.0029050351 -0.0093152058 0.0044916525 0.0028798242 -0.0684093501 0.0051796711 -0.0027889599 0.0609108508 -0.0054801151 -0.0026716423 0.0182862655 -0.0023400774 0.0004059850 0.0021239045 -0.0000408447 0.0049459626 -0.0164653327 0.0049416064 -0.0110677855 -0.0001635679 -0.0055181051 0.0047127937 0.1107735716 0.0135549616 -0.0040704953 -0.2795365334 -0.4712662567 -0.0199990253 -0.1318932944 0.4533375300 0.0003339392 -0.1266868709 -0.0062029624 -0.0037021127 -0.0973417797 -0.3589955750 0.1872787764 0.1203713478 0.3789053566 -0.1733449176 0.1113304783 -0.0236633326 0.0071795849 0.2523359890 -0.0035953307 0.0014578753 0.0084102730 0.0007608083 -0.0004219238 -0.0180834215 -0.0002400302 -0.0003750570 -0.0079582344 -0.0000513602 -0.0009758061 0.0649388156 -0.0005180446 0.0002933741 0.0659872655 0.0076065783 -0.0056841182 0.0437762453 -0.0002148155 0.0001867442 0.0071846640 0.0016697039 0.0043985703 -0.0203073737 -0.0012350010 0.0016674692 -0.0171882722 0.0001802473 0.0006979743 -0.0982746065 0.0082001707 0.0067759175 0.2517557530 0.4025856490 0.0022375728 0.1209469392 -0.4125552511 -0.0123875564 0.1076353790 -0.0004832663 0.0011650492 -0.1107096691 -0.4181917525 0.2017249412 0.1303814478 0.4147630181 -0.2047256107 0.1289289007 0.0083056351 -0.0039161987 0.2843802765 -0.0002507100 0.0003352307 -0.0093212450 -0.0023666494 0.1015386052 -0.0002596842 -0.0000778483 -0.0650296414 -0.0000685852 -0.0255932016 0.0390873686 0.0009291723 0.0514876490 0.0058785413 -0.0000958664 -0.1405278619 0.0188097444 0.0001579775 -0.0006036567 0.0606420569 -0.0000401551 -0.3043376745 -0.5880657371 0.0036772564 0.3706981051 -0.5454243720 -0.0009692625 0.0116394566 -0.0334959963 -0.0010923959 -0.1061799469 -0.0269954530 0.0039427369 0.0907976790 0.1224140093 -0.0338852408 0.0729047863 0.1221704196 0.0349759106 -0.0302174388 -0.0099506835 -0.0001294004 0.0090608560 0.0301445915 0.0137593538 0.0105721551 0.0302226800 -0.0139058042 -0.1318353730 0.0511377455 0.0024768302 0.0018688215 -0.0301577843 -0.0002096526 -0.0115631913 0.0307283238 -0.0000988871 -0.0220054431 -0.0952358065 -0.0003554644 0.0009139288 0.0841818177 0.0003668109 0.0857577824 -0.0374125045 0.0000626732 -0.7561066725 0.3756030683 0.0020512464 0.0105358947 -0.0692497322 0.0002025055 0.1487250672 0.2092114449 -0.0019716598 -0.1788941800 0.2289164969 0.0000805898 0.0020661823 -0.0514418810 -0.0004325269 -0.1856096174 -0.0375475480 0.0032835630 0.0432699491 0.1063876082 -0.0536245447 0.0321152008 0.1107753157 0.0532954543 -0.0438192289 0.0309730718 -0.0003798160 -0.1161780082 -0.0323394291 -0.0231786314 -0.1088995701 -0.0343502179 0.0259209575 0.0198292488 -0.0118198170 0.0014582784 0.0488868875 0.0146537288 -0.0000296868 -0.0133131824 0.1645880254 -0.0003879850 0.0402498817 -0.0904592968 0.0000506739 -0.0863522346 0.0802082254 0.0001430354 0.0774034547 0.1360090798 0.0000180039 0.4690191633 -0.3875417714 -0.0005703203 0.0051832573 -0.1532415022 0.0008329681 0.2184520166 0.2551561762 -0.0031930790 -0.2544720116 0.2278247408 -0.0005037892 0.0362215296 -0.0299085940 -0.0002085000 -0.0227933664 -0.0194639997 0.0045665558 0.0900837182 0.1357523332 -0.0526334520 0.0851341456 0.1424319038 0.0507489545 -0.0366321788 -0.0722353416 0.0002670261 0.1489970068 0.1900258727 0.1178298675 0.1488582309 0.1932686564 -0.1197431123 -0.2485473639 0.0609642315 -0.0010185019 -0.0635406605 -0.1291936138 -0.0002519308 -0.0968135711 0.1721470630 -0.0002252231 -0.0055299593 -0.1083314453 -0.0000973630 -0.2187723363 -0.4067970953 -0.0010884096 0.1586676337 0.0682761314 -0.0003611134 -0.2044752216 0.0144774377 -0.0002858219 -0.0023849480 -0.0468006840 0.0001581279 0.0275869018 0.0134459536 0.0003670823 -0.0425158838 0.0018910004 -0.0002073712 0.1073206338 0.1492034317 0.0017054534 0.1474419583 0.1456531803 -0.0199013798 0.0696571515 -0.4091083033 0.2462644374 0.0857804122 -0.4361214359 -0.2348485793 -0.0703659022 0.0009232095 0.0002386576 0.0114720470 0.1029173095 0.0420093770 0.0097933206 0.1015360312 -0.0413147281 0.0090313870 -0.0476115946 0.0019773322 0.1098266323 0.2288928892 0.0003631154 -0.0567784698 -0.0654366965 0.0000798967 0.0390357299 -0.0096204924 -0.0000357490 0.0280461754 -0.0052072579 -0.0003211810 0.0503434954 0.0268822690 0.0000390057 -0.0481355222 0.0536269658 0.0004481522 0.0056105446 0.0166148029 -0.0001059573 -0.0134003546 -0.0148603832 -0.0000498543 -0.0023285081 0.0306100690 0.0005203555 -0.1279232244 -0.0215476099 -0.0014901123 0.5306769187 -0.0654222613 0.0175494825 0.4655598871 0.1621589863 0.2273292474 0.4781253495 0.1666632159 -0.2241758969 -0.0492735479 -0.0010998311 0.0003106319 0.1415155467 0.0575620701 -0.0114062105 0.1425186233 0.0592699805 0.0098614099 0.1139902870 -0.1003655725 -0.0024724425 -0.0459088043 0.0238551498 0.0000714010 0.0275842741 0.0753811418 -0.0000432611 -0.0107690825 0.0957756165 0.0000839211 -0.0640117459 -0.0012455264 -0.0002819666 0.0641392206 -0.1140602511 0.0005936980 0.1740404679 -0.0077471726 0.0000490757 0.0008426755 -0.0243430524 0.0000603681 0.0274857401 0.0210120720 -0.0006177628 -0.0243015148 0.0103422120 -0.0000817492 0.0249764953 -0.0030267469 0.0001459764 0.0502183213 -0.0014551761 0.0038811578 -0.0128429528 0.0656327561 -0.0529913503 -0.0102964595 0.0723176521 0.0500405407 -0.1012582075 0.0879331748 0.0019242384 0.3186776483 -0.3915734824 -0.4118956855 0.3464201614 -0.3752385509 0.4061922803 0.1798309670 -0.0938457529 -0.0243852141 -0.0253449149 -0.0345699445 -0.0000227340 0.0579260317 0.1599899631 0.0003480110 -0.0871301367 0.0129784441 0.0001127508 0.0184856878 -0.0026956729 -0.0050850578 -0.0988041363 -0.0601956696 0.0006698952 0.0545221437 -0.0936576086 -0.0014919843 -0.0037712122 -0.0525533183 -0.0001020699 0.0566562540 0.0516345130 -0.0007272100 -0.0470258225 0.0020262038 0.0019168590 -0.0719035501 0.0024788236 -0.0087509955 0.0668533904 -0.0088369792 0.1374838628 0.3178389812 -0.1634044843 0.2801375965 0.4248104517 0.0022121032 -0.2540850833 0.1010466669 0.0145283465 0.0010460844 -0.2846392214 -0.2473913184 -0.0653983228 -0.2548514914 -0.2293064959 0.0646711605 -0.3047019506 0.2601771985 -0.0208303660 0.0812151804 -0.0278920659 0.0005066190 -0.0070018837 -0.0166802918 0.0017719221 0.0077566505 -0.0033730303 0.0001760293 -0.0000059188 0.0004714017 -0.0235432045 0.0089105493 0.0083044102 0.0004148051 -0.0080148809 0.0077225055 -0.0009123400 0.0004260395 0.0061016940 -0.0003513761 -0.0073901277 -0.0077713103 -0.0023437718 0.0068286794 -0.0025710220 0.0062567297 0.0099314666 0.0007162880 -0.0417669386 -0.0386813135 0.0179668865 0.6848103894 -0.2880859764 -0.4475016382 0.0255740038 0.2035633524 0.4330341399 0.0569184654 -0.0121436027 -0.0019810270 0.0021700770 0.0207278576 0.0176950073 0.0054655647 0.0546875669 0.0420240095 -0.0093276797 0.0430061929 -0.0353619497 -0.0292118400 -0.0070292413 0.0028792871 0.0026084023 0.0343077515 -0.0200575108 0.0003623898 0.0385207605 0.0471030942 0.0002399122 -0.0835198944 -0.0486683177 -0.0009846447 0.0471873360 -0.0425536238 -0.0026620480 0.0431211883 0.0631852263 -0.0003768937 -0.0043980443 0.0033776479 -0.0003723204 0.0104659335 0.0353214355 0.0005283407 -0.0090814149 0.0110088574 0.0009217070 0.0109032290 -0.0288361955 -0.0013559520 0.4745216223 -0.0497984488 0.0403073424 -0.1201357946 0.3368506103 -0.2435831083 -0.1015478511 0.3901244617 0.2313046325 0.0448039937 0.0024037275 -0.0051908240 -0.2603081949 -0.0173157087 0.0623949830 -0.3573170294 -0.0842733466 -0.0492372278 -0.2840697583 0.2013936652 0.0815595250 -0.0268627826 0.0242383236 0.0001220728 0.0026558494 -0.0048549075 -0.0018684746 0.0022632801 -0.0026017246 -0.0009108992 -0.0046233221 -0.0065627245 0.0007032576 -0.0001690182 0.0045144034 0.0210069875 -0.0050488809 0.0021815270 -0.0051513976 -0.0004526900 0.0017029528 0.0011027190 -0.0008054343 0.0023022249 -0.0038787527 0.0010441552 -0.0001167561 0.0013031521 0.0005653265 -0.0036450810 0.0015404135 0.0571987705 -0.0068619964 -0.0268611714 -0.0131009799 0.0609598382 -0.0367985238 -0.0344056496 0.0264802045 0.0310285671 0.0051761323 -0.0020928703 0.0418973308 -0.4471543757 -0.2860963719 -0.0356357834 0.4032080108 0.2798805261 -0.0498017645 -0.0291458684 0.0179887396 -0.6765733401 0.0009218148 0.0050556549 0.0003282703 0.0433815604 0.0699014416 0.0000846770 -0.1416619019 -0.0643277011 -0.0000468389 0.0322059038 -0.0414537251 0.0002656090 -0.1215860158 0.0394608364 -0.0009442207 -0.0678964336 -0.1520804482 0.0012126305 -0.0078741526 -0.0140601424 0.0001301945 0.0072882675 0.0225383918 0.0002416955 -0.0061214694 -0.0200665731 -0.0000998361 -0.0286771224 -0.0373115719 0.0003817885 0.4227813436 -0.0617417480 0.0072875063 -0.1590151850 0.3193710288 -0.2368049437 -0.1597381830 0.3318669358 0.2201405428 -0.0129829882 -0.0142471097 -0.0020958436 0.2906241137 0.1318604509 0.0138575586 0.2417529807 0.1025482936 -0.0120538634 0.3471957906 -0.2294328143 0.0339532957 0.1495046678 0.0204364895 0.0000165886 -0.0476138351 -0.0561824089 -0.0000597367 0.0318705135 -0.1058339923 -0.0001644044 0.0600792036 -0.0212960739 0.0002416309 -0.0282435781 0.1595988514 -0.0004472675 -0.1080001415 -0.0318759624 -0.0007882479 0.0000299364 0.0102734123 -0.0002233861 -0.0082401458 -0.0018892477 -0.0000166995 0.0036736094 0.0085550340 0.0003381904 -0.0084553301 0.0003628871 -0.0003023686 0.0521341506 -0.0029822866 0.0038431758 -0.1155255722 0.0177204788 -0.0652740886 -0.1156278299 0.0239342852 0.0629143831 0.0256178758 0.0001353988 -0.0018335941 0.1718077425 -0.4220849431 -0.3047591396 0.1386257821 -0.4470025927 0.3065371226 -0.4510772377 0.2841646574 0.0303100658 -0.0019670707 0.0331628968 0.0000211602 -0.3728892023 0.1871478353 -0.0001649378 -0.1115423576 0.0786565952 0.0002941692 0.3795377955 -0.0929608186 0.0007991958 0.1852208942 -0.0889660619 -0.0004065581 0.2447642528 -0.1493437299 -0.0007055673 0.0400770141 -0.0376204117 0.0000187860 0.0028601946 -0.1253799073 0.0008409868 -0.0563479127 0.1054196652 -0.0001608838 -0.0742144482 0.0079044878 -0.0003621638 0.1674557181 -0.0073976647 0.0039429670 -0.3754279648 0.0098700420 -0.1625739256 -0.3722567760 0.0197937823 0.1546235269 -0.0115573332 0.0216244640 0.0003590313 -0.2351026712 0.0363856519 0.0685223757 -0.2301753909 0.0389823284 -0.0666079628 -0.0719899475 0.0611162084 -0.0032082707 -0.0409673987 -0.0408234798 -0.0001320929 0.0709414614 0.2725855339 -0.0001326331 0.3834991446 -0.0978875344 -0.0003853910 0.1164874011 -0.1093019102 0.0001302453 -0.2511919353 -0.0748400640 0.0002847552 -0.3983239266 0.4566792714 0.0015832693 -0.0073871341 -0.0692015839 0.0002546939 0.0522391051 0.0173623412 -0.0001570131 -0.0435480834 -0.0460093213 0.0007002073 -0.0239711438 0.0277711583 -0.0001502488 0.1828388003 0.0177047450 0.0025402029 -0.1533903094 0.0146812751 -0.0633227549 -0.1484933219 0.0199244896 0.0595045416 0.0282461052 0.0166469377 -0.0003741667 0.0962111327 0.0640170560 0.0072345982 0.0904374022 0.0614832988 -0.0078244224 0.2999518170 -0.1484929281 0.0027876396 -0.2509971661 0.0178598577 0.0000588358 0.0000941247 0.0051986622 -0.0000109670 0.0011615871 -0.0007996955 0.0000030107 -0.0007755598 0.0008045441 -0.0000059749 0.0003425677 0.0002976045 0.0000004629 -0.0000291385 -0.0005795550 -0.0000079590 0.0068938255 -0.0666974292 0.0002345575 -0.6551021566 0.3112677020 0.0013693979 0.5824870017 0.3606826424 -0.0038972064 -0.0002894645 0.0004694972 -0.0000090009 -0.0005740877 -0.0035669897 0.0002095026 0.0005635614 0.0013416785 0.0012203652 0.0006974957 0.0011857398 -0.0011929628 0.0003226373 0.0001865193 -0.0000136797 -0.0001056958 -0.0001612005 0.0006318470 -0.0003413073 -0.0003904299 -0.0005137956 -0.0007657670 0.0014463569 0.0000701284 -0.0008253168 -0.0013053711 -0.0000007347 -0.0002827367 0.0003013288 0.0000016071 0.0001454014 0.0000544414 0.0000065932 -0.0002083706 -0.0006225987 -0.0000028566 -0.0001021006 0.0006133333 0.0000088532 0.0000707683 0.0002014590 -0.0000375987 -0.1118613378 -0.0086219286 0.0004877048 0.6128137587 -0.2965829921 -0.0012529111 0.6127063345 0.3853000273 -0.0041409748 -0.0001452177 0.0005212761 -0.0000189329 0.0009148594 -0.0039666093 0.0002429597 0.0000919345 0.0011117444 0.0002263006 0.0002129884 0.0009146662 -0.0001574511 -0.0000803802 -0.0003509500 -0.0000176701 0.0002452681 0.0012421818 -0.0004656725 0.0002192874 0.0014062028 0.0006029692 0.0013611378 -0.0000085754 -0.0000357888 0.0001405353 -0.0001129278 -0.0000039272 0.0007249860 0.0004221830 -0.0000124298 0.0007114309 -0.0005027832 -0.0000023258 -0.0001958938 0.0000705045 0.0000042493 0.0004901122 -0.0004126886 -0.0000302687 -0.0015851883 -0.0011034393 -0.0000891791 -0.0000987784 0.0001615471 0.0000115322 0.0012227986 -0.0003262172 -0.0000179582 0.0004497653 -0.0005244147 0.0000199466 -0.0011930071 0.0000102083 0.0000351851 0.0006624288 0.0124880845 -0.0001790012 0.0068068809 -0.0064609651 -0.0131316791 0.0062291879 -0.0056672201 0.0130721663 -0.0453390412 0.0156617848 0.0006124920 0.1253022975 -0.3147900776 0.4907752361 0.1233493680 -0.3165166869 -0.4972346644 0.2755639518 0.4503342387 -0.0005281564 -0.0002925268 -0.0000063072 0.0000009175 0.0006338699 -0.0004529565 0.0000060265 -0.0002675909 0.0001344291 -0.0000022274 0.0004266495 0.0000827260 0.0000258465 -0.0000759573 -0.0001483616 -0.0000025145 -0.0012966357 -0.0014418880 0.0000061784 -0.0000376932 -0.0001787241 -0.0000053924 -0.0005114269 0.0003134570 -0.0000094645 0.0043542772 -0.0000335909 0.0000406429 -0.0484276900 0.0001439827 -0.0013395079 0.0295123472 0.4658461245 -0.0090250184 0.2675952909 -0.2412905019 -0.5019985646 0.2631035370 -0.2252241120 0.5265222349 0.0011934884 -0.0004440973 -0.0000217457 -0.0033093214 0.0080980457 -0.0125731849 -0.0032814586 0.0081765153 0.0127923975 -0.0071101033 -0.0113798015 0.0000121384 0.0003260989 0.0005157587 0.0000093809 -0.0000073850 0.0000140308 0.0001377750 0.0000059957 0.0000218170 -0.0000594770 0.0000437859 0.0000164706 -0.0003976837 -0.0000187379 -0.0000061461 0.0000845010 -0.0001063333 -0.0001773882 0.0003139354 -0.0000229984 -0.0000317472 -0.0000298876 0.0000384564 -0.0000029640 0.0000154142 0.0003045533 0.0000572319 0.0001703099 -0.0009937142 -0.0001988655 0.0962166556 0.0014613885 0.0248334529 0.0079931839 0.3066187647 -0.2819113464 -0.5648629484 -0.2970065546 0.2593687540 -0.5843478250 0.0000843641 0.0002079119 -0.0021852898 0.0037366416 -0.0090909581 0.0138107450 -0.0032501327 0.0086443210 0.0129835315 -0.0011850996 -0.0019929985 -0.0002621357 0.0000097549 -0.0000042681 -0.0001211930 0.0000014460 -0.0000042276 0.0002107405 0.0000013674 0.0000162280 -0.0001762901 0.0000039417 -0.0000013917 -0.0000345214 0.0000144867 0.0000132240 0.0005923285 -0.0001133060 -0.0000820727 0.0002662643 0.0000507519 0.0000463049 -0.0000065393 -0.0000872892 0.0000115561 -0.0006075578 -0.0000655767 -0.0000596488 0.0005278069 0.0000589895 -0.0001391493 -0.0022727767 0.0000761688 0.0007240895 -0.0001411749 -0.0073021806 0.0067694171 0.0135847307 0.0065976872 -0.0059518468 0.0131664269 -0.0009289803 -0.0012142797 -0.0964130339 0.1463827464 -0.3767386448 0.5725411190 -0.1434692409 0.3780234456 0.5789575739 0.0075348298 0.0125789945 -0.0101972211 -0.0000028042 0.0000019175 -0.0000829154 -0.0004020782 0.0002479348 -0.0000004685 0.0000461223 -0.0002705773 -0.0000151545 -0.0000546398 -0.0000709131 0.0000028973 -0.0005016622 -0.0002211983 -0.0000041813 0.0014206945 0.0007341112 0.0001242004 -0.0001976418 -0.0000555035 0.0000109702 0.0010571311 -0.0003592250 -0.0000319367 0.0010417509 0.0004048386 -0.0000119279 0.0000064021 -0.0001056947 -0.0002602588 0.0000231921 0.0010796983 -0.0000298820 -0.0009537717 0.0008178621 0.0017963848 0.0006801153 -0.0006464236 0.0013498827 0.0245900609 0.0927710980 -0.0013608145 0.0818320251 -0.1938524247 0.3164325555 0.0754231126 -0.1821298494 -0.3007281666 -0.4406931832 -0.7230903324 0.0004825709 0.0001029071 -0.0000989414 0.0000001571 -0.0002920547 -0.0000963448 -0.0000058788 -0.0000743678 -0.0000241084 0.0000022963 0.0005464505 0.0002509026 0.0000025512 -0.0001888744 0.0000007338 -0.0000011132 0.0014367947 0.0018293933 0.0000318032 -0.0000823308 -0.0001237565 -0.0000019037 0.0002413030 -0.0004233931 -0.0000562493 0.0058929475 -0.0005940233 0.0000227414 0.0171625305 -0.0940012075 -0.0001789092 0.0527447173 0.8824314388 -0.0169676479 -0.1448185330 0.1277993308 0.2786003401 -0.1259346280 0.1044591704 -0.2595651611 0.0000318519 -0.0001300870 0.0001426509 -0.0004142117 0.0009804156 -0.0014799385 -0.0000064877 -0.0001593378 -0.0002856181 0.0003662685 0.0006228701 0.0000747571 0.0004358083 0.0002266475 0.0000072091 -0.0011363129 -0.0013529333 0.0000001343 0.0528115003 0.0779652912 0.0000893799 -0.0013050251 -0.0019169064 -0.0000040369 0.0009068992 -0.0038077887 -0.0000043890 -0.5502160926 -0.8296595176 -0.0010327701 -0.0000741670 0.0001255904 -0.0000014754 0.0002173799 -0.0001493303 -0.0000011367 -0.0001526832 -0.0001784078 0.0000083348 0.0002455609 -0.0002406313 -0.0000158375 0.0000420834 0.0010586069 -0.0000118346 -0.0007883471 0.0008284362 0.0015993577 -0.0006323927 0.0006520758 -0.0013463537 0.0000836648 0.0003974162 0.0000089580 -0.0012636165 0.0004335019 -0.0002765119 -0.0012430889 0.0003421041 0.0001551409 -0.0023890531 -0.0007834433 0.0000674846 -0.0040620783 -0.0006083095 -0.0000008952</array>
                  </module>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="0.02875314"
                              y3="-0.65665459"
                              z3="0.00038568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="0.5620149"
                              y3="1.45511639"
                              z3="0.00248003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a3"
                              x3="-1.0574895"
                              y3="0.12927108"
                              z3="0.00087852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="1.07603315"
                              y3="0.20476172"
                              z3="0.0007627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a5"
                              x3="1.16364266"
                              y3="2.36117101"
                              z3="0.00370119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a6"
                              x3="0.10061001"
                              y3="-2.21937796"
                              z3="0.00385889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="1.18186775"
                              y3="-2.73348955"
                              z3="0.00161111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.91229113"
                              y3="-2.85569121"
                              z3="0.01031041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a9"
                              x3="-2.4607393"
                              y3="-0.25838419"
                              z3="-0.00471865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.53344118"
                              y3="-1.34823554"
                              z3="0.01642685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a11"
                              x3="-2.94264973"
                              y3="0.17062154"
                              z3="0.8807539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.92616755"
                              y3="0.13408215"
                              z3="-0.9159029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="2.49568137"
                              y3="-0.14064371"
                              z3="-0.00451696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="2.73716889"
                              y3="-0.71990137"
                              z3="0.89317814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.73011492"
                              y3="-0.71839156"
                              z3="-0.90505624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.07206118"
                              y3="0.78948878"
                              z3="-0.00564857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a17"
                              x3="-0.74686668"
                              y3="1.4226851"
                              z3="0.0022681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a17" order="S"/>
                        <bond atomRefs2="a3 a17" order="S"/>
                        <bond atomRefs2="a3 a9" order="S"/>
                        <bond atomRefs2="a4 a13" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                     </bondArray>
                     <formula concise="C4H9BN3">
                        <atomArray count="4 9 1 3" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">100.8739</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:.0288,-.6567,.0004;.562,1.4551,.0025;-1.0575,.1293,.0009;1.076,.2048,.0008;1.1636,2.3612,.0037;.1006,-2.2194,.0039;1.1819,-2.7335,.0016;-.9123,-2.8557,.0103;-2.4607,-.2584,-.0047;-2.5334,-1.3482,.0164;-2.9426,.1706,.8808;-2.9262,.1341,-.9159;2.4957,-.1406,-.0045;2.7372,-.7199,.8932;2.7301,-.7184,-.9051;3.0721,.7895,-.0056;-.7469,1.4227,.0023;</scalar>
                     </formula>
                  </molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy"
                             dataType="xsd:double"
                             dictRef="cc:energy"
                             units="nonsi:hartree">-346.402588838904</scalar>
                     <scalar cmlx:templateRef="zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.141179033295</scalar>
                     <scalar cmlx:templateRef="elec-zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-346.261409805609</scalar>
                     <scalar cmlx:templateRef="thermal-tr"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.trans"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.rot"
                             units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib"
                             dataType="xsd:double"
                             dictRef="cc:ethermo.vib"
                             units="nonsi:hartree">0.146714121242</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.150490859519</scalar>
                     <scalar cmlx:templateRef="enthalpy"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-346.252097979385</scalar>
                     <scalar cmlx:templateRef="entropy-el"
                             dataType="xsd:double"
                             dictRef="cc:s.elect"
                             units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr"
                             dataType="xsd:double"
                             dictRef="cc:s.trans"
                             units="nonsi2:hartree.K-1">0.000063750825</scalar>
                     <scalar cmlx:templateRef="entropy-rot"
                             dataType="xsd:double"
                             dictRef="cc:s.rot"
                             units="nonsi2:hartree.K-1">0.000044477940</scalar>
                     <scalar dataType="xsd:integer"
                             dictRef="cc:symmnumber"
                             units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib"
                             dataType="xsd:double"
                             dictRef="cc:s.vib"
                             units="nonsi2:hartree.K-1">0.000033051305</scalar>
                     <scalar cmlx:templateRef="gibbs-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.108368206427</scalar>
                     <scalar cmlx:templateRef="gibbs"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-346.294220632477</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.56781807"
                        y3="1.10089459"
                        z3="-0.04720957">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.62424794"
                        y3="2.13128864"
                        z3="-1.64914375">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a3"
                        x3="0.78557497"
                        y3="2.00271391"
                        z3="-0.6574719">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="2.75771423"
                        y3="1.1859564"
                        z3="-0.69199266">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a5"
                        x3="3.41869455"
                        y3="2.42311872"
                        z3="-2.332212">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a6"
                        x3="1.21432395"
                        y3="0.15363022"
                        z3="1.14652908">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="2.06457975"
                        y3="-0.58726386"
                        z3="1.54849316">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="0.11847541"
                        y3="0.19209335"
                        z3="1.62458919">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.60414204"
                        y3="2.33679835"
                        z3="-0.38089974">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.95739031"
                        y3="1.73884909"
                        z3="0.46241573">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.66296519"
                        y3="3.40387923"
                        z3="-0.13960436">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.19881673"
                        y3="2.11807083"
                        z3="-1.27500841">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="3.96200822"
                        y3="0.40575042"
                        z3="-0.41687732">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="4.29751056"
                        y3="0.5953751"
                        z3="0.60839962">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="3.74988459"
                        y3="-0.65962067"
                        z3="-0.55727201">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="4.73912343"
                        y3="0.7203101"
                        z3="-1.12008823">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a17"
                        x3="1.4180204"
                        y3="2.64033616"
                        z3="-1.63872565">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
               </bondArray>
               <formula concise="C4H9BN3">
                  <atomArray count="4 9 1 3" elementType="C H B N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.8739</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C4H9BN3/c1-7-3-6-8(2)4(7)5/h3H,5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,2,1,6,17,4,3/CRV:3.3,4.3,6.2/rA:17nC3C3NNHBHHCHHHCHHHN2/rB:;s1;s1s2;s2;s1;s6;s6;s3;s9;s9;s9;s4;s13;s13;s13;s2s3;/rC:1.5678,1.1009,-.0472;2.6242,2.1313,-1.6491;.7856,2.0027,-.6575;2.7577,1.186,-.692;3.4187,2.4231,-2.3322;1.2143,.1536,1.1465;2.0646,-.5873,1.5485;.1185,.1921,1.6246;-.6041,2.3368,-.3809;-.9574,1.7388,.4624;-.663,3.4039,-.1396;-1.1988,2.1181,-1.275;3.962,.4058,-.4169;4.2975,.5954,.6084;3.7499,-.6596,-.5573;4.7391,.7203,-1.1201;1.418,2.6403,-1.6387;</scalar>
               </formula>
            </molecule>
            <module dictRef="energy.info" id="energy.info1">
               <scalar cmlx:templateRef="symmetry-group"
                       dataType="xsd:string"
                       dictRef="cc:pointgroup">C1</scalar>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-346.402588838904</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array cmlx:templateRef="gradient-vector"
                      dataType="xsd:double"
                      dictRef="cc:grad"
                      size="51">-0.000004721914 0.000003385459 0.000008586544 0.000000499197 -0.000007933732 -0.000006487763 0.000002704850 0.000000539096 -0.000012034456 0.000000825943 -0.000001933944 0.000002392389 0.000004302114 -0.000011220064 -0.000009869303 -0.000011872478 0.000010189770 0.000004123955 0.000003959165 0.000009047248 0.000017915599 0.000004553235 0.000012179695 0.000005277610 -0.000006565160 0.000014495835 -0.000005308921 -0.000004995815 0.000001706819 -0.000010979660 -0.000004406883 -0.000022923035 -0.000029461255 0.000007474157 -0.000004432968 0.000003496108 0.000000999182 0.000001270108 0.000009661462 -0.000000078058 0.000009401654 0.000009573679 0.000001697507 -0.000001947919 0.000017215708 0.000003088425 -0.000001465182 0.000008921047 0.000002536534 -0.000010358841 -0.000013022743</array>
               <array cmlx:templateRef="hess"
                      dataType="xsd:double"
                      dictRef="cc:hessianmatrix"
                      size="1326">0.605010460 -0.091959541 0.454897852 -0.115453325 -0.295671313 0.516073987 0.005121256 0.007508587 -0.002141659 0.860145243 -0.055293519 -0.018303599 0.065479777 -0.067157759 0.425993406 0.065473147 0.036283953 -0.051385049 -0.252872374 -0.255949324 -0.208338644 0.104744874 -0.053528182 -0.100002612 0.011044014 0.120160814 -0.203106051 0.077267162 -0.025784184 0.015105672 -0.070471182 0.084704732 -0.138734976 0.079665432 -0.008593262 -0.285671070 0.001252747 0.093343482 -0.135892012 0.028929503 -0.001676730 -0.100372169 0.021364141 0.003963944 -0.201119384 0.096640003 0.019964501 -0.147370983 0.022841188 0.118664418 -0.000214870 0.003202636 -0.001029522 -0.222713851 -0.058240672 0.003639210 -0.000098194 0.003818503 -0.056946813 -0.070402388 -0.001485043 0.004039804 0.001354397 0.148195529 0.064580756 -0.079441506 -0.012580645 0.028945680 -0.008161354 0.004138649 -0.014777163 -0.108560592 0.073102712 -0.005606967 0.010504869 0.031329530 0.072441497 -0.140766921 0.011429310 -0.009763879 0.007366485 -0.002415395 0.004357637 -0.000081425 0.000494841 0.011868895 -0.000439504 0.006738471 0.000722976 -0.000364590 -0.011214083 0.013569743 0.001542737 -0.000548850 0.000718943 0.000351667 0.002920801 0.001614007 0.000390920 -0.000830127 -0.010616045 0.007554098 0.008159296 -0.000970587 -0.000571715 0.016304650 0.001617316 0.000850448 0.000322911 -0.000416467 -0.015243591 0.006507867 -0.002326584 0.003450210 -0.001495698 0.015371533 -0.002825011 -0.008125566 -0.002092353 -0.001400881 -0.011245152 -0.004128561 0.005630534 0.002311973 0.006594308 0.001407361 0.000128545 -0.000517534 -0.001288474 -0.000407310 -0.000028056 0.000020637 0.000644703 0.000723096 0.000527595 -0.000430067 0.000567806 0.000170714 0.000128952 0.000372852 0.000500154 -0.000351284 0.003049787 -0.000968397 0.001070935 -0.000251270 0.000499273 -0.001376283 0.000639598 0.000167952 -0.001457161 0.000541820 0.000026476 0.000475617 -0.000598560 0.000191046 -0.003274640 0.000628562 -0.000991271 0.001846377 0.001478262 0.000672128 -0.000230019 0.000004356 -0.000066204 -0.000254271 0.000010119 0.000376357 -0.000010807 -0.000399799 -0.025044103 0.014164021 -0.004750336 -0.001595971 0.008368308 0.000813503 0.005123594 -0.008769091 0.018213356 -0.013055436 0.009633756 -0.014998369 0.009071784 -0.020470090 0.006555068 0.001899710 -0.001026892 -0.000465442 -0.001302830 -0.003245483 -0.001219742 0.001034635 0.000378849 0.002252395 0.000986787 0.001205534 0.000236605 0.000088050 -0.000720265 -0.000744386 0.002313440 -0.000275697 0.000564233 -0.000681944 -0.000361677 -0.001745288 0.000783074 0.000604692 0.000536277 0.000396294 0.000725326 -0.000151297 0.000213234 -0.001323679 0.000944958 -0.000468098 0.002710639 -0.002526059 0.000925541 -0.001435459 0.001297493 -0.001856673 0.001742676 0.001264338 0.000937998 -0.001014020 0.001099302 -0.000367874 -0.001338287 0.000198299 -0.009739696 -0.031256624 0.050235255 -0.396353028 0.132575076 0.022937643 -0.035023498 0.054871289 0.122729739 -0.149336376 -0.008287643 0.079872341 -0.056772917 0.014055099 0.012356301 0.552074190 0.040022496 0.833587594 0.008671507 -0.180163503 0.463855825 -0.015536212 -0.101966026 -0.211689809 0.466224333 -0.004472302 -0.093253733 0.058062659 -0.013408959 0.768648207 0.130455604 0.020297408 -0.014332085 0.019484342 -0.195412288 -0.216946602 0.027072622 0.001888491 -0.002748400 -0.067738032 0.149778729 -0.002686389 0.003198802 0.001516751 0.009434250 0.063926100 0.005711951 0.003737606 0.002041967 -0.016509701 -0.173930766 -0.001125578 0.003204545 0.005151843 0.014017336 0.000814153 0.011130514 0.005928531 -0.011619704 -0.003592798 -0.005206601 -0.002577070 -0.018328132 0.020997724 -0.006497850 0.008616786 -0.002414075 0.016947645 -0.017340063 0.009609657 -0.000266689 -0.000633261 -0.000894509 0.002561651 -0.000508892 0.000592134 -0.001163053 0.001232178 0.002157398 0.000266237 -0.000046716 0.002809894 0.002058493 -0.000787391 -0.000779385 0.000125329 -0.001313253 0.000378828 -0.000564577 0.000977776 -0.000315251 0.000432285 0.000208569 -0.002169593 0.000603046 -0.000970228 -0.000556834 -0.002119479 0.000965194 -0.000077557 0.001794192 -0.222363521 0.038519796 0.027776137 0.004241454 0.006505538 0.045537560 -0.099970375 0.010473842 0.005037332 -0.004210010 0.019940975 0.013963094 -0.095061713 -0.004730294 0.001331670 -0.012867302 -0.022326465 0.029479827 -0.000286417 -0.000081501 0.003654372 0.005115536 -0.011431716 -0.000068553 0.000248169 0.000220014 0.000726602 -0.004340806 0.000134548 -0.001278638 -0.013723454 0.040753942 0.007980217 -0.003022278 0.000167380 0.003923611 -0.003868538 0.000536161 -0.000210569 0.000545058 0.002848535 -0.004883255 -0.001448438 0.000953352 -0.000647204 -0.030022034 -0.000994958 -0.026434172 -0.002316297 -0.000014050 0.008931085 0.000833655 0.009980300 0.000042571 0.000688061 0.008675165 0.002776593 0.010180892 0.001418540 -0.009802819 0.000013266 -0.002683136 0.004154154 -0.188622029 0.001749793 -0.004343993 0.000891354 0.004087065 0.063779923 -0.000401664 0.005878452 0.003328492 -0.003493500 -0.012187498 0.001451418 -0.000163218 0.002053713 -0.001600954 -0.015802562 -0.000240203 0.000012952 -0.000719730 0.000392030 0.010512625 0.000391998 -0.000133543 -0.000116846 0.000115540 -0.001260270 0.003400976 -0.000322965 0.001472449 -0.002027786 -0.000274745 -0.002536265 0.000253671 -0.000642284 0.000727406 0.002642836 0.000372604 -0.000010300 -0.000280267 0.000192872 0.001005441 0.001476175 -0.001542303 0.000410600 0.000521058 -0.026760867 -0.000828678 0.001470201 -0.000137114 0.000039602 0.020418021 0.001138950 -0.000604646 0.000519100 0.000246531 -0.010502822 0.003671738 -0.157498685 -0.038093379 0.074438134 -0.027297986 0.016819861 -0.017766365 -0.149876085 0.078261811 0.027151462 -0.100648569 0.052871031 0.087737929 -0.203585707 -0.005325238 0.489924901 -0.250628611 0.474319802 0.004476840 -0.008609123 0.227415976 -0.003419594 0.012706037 0.057194213 0.064787764 0.002991366 -0.008478685 -0.155597509 -0.069347248 0.171975896 -0.018696635 0.022633799 0.000626417 -0.000605401 0.000690226 0.000255907 0.004825872 -0.000059134 0.000492740 0.000271332 0.010486181 -0.014032805 0.000106883 0.000531249 0.000110322 0.000457521 -0.000966533 0.000007272 0.000088613 0.000014583 -0.000171042 -0.001607629 0.000046401 0.000136361 0.000093833 -0.001729945 0.000694256 0.000059515 0.000070732 0.000135468 0.000620205 -0.000062187 -0.000005300 -0.000125394 -0.000107507 -0.001205898 0.003381640 -0.000004738 -0.000387460 -0.000140457 0.003430602 -0.001512731 -0.000234352 -0.000078389 -0.000318888 0.001490992 -0.000678413 0.000294731 0.000025843 0.000215088 0.001346849 0.003064103 -0.000556102 0.001071598 0.000024319 0.004409199 0.003657611 0.000881709 -0.000263886 0.000733666 -0.000366466 0.000394523 -0.000319536 0.000267089 -0.000157965 -0.000038274 -0.000249942 0.000121241 -0.000092196 0.000035030 -0.000080020 -0.000249283 0.000004992 -0.000032781 0.000020814 -0.000616882 0.000562260 -0.000008601 -0.000139384 -0.000087346 0.000212831 0.000071059 -0.000010601 -0.000053381 -0.000016574 0.000270669 -0.001167374 -0.000000045 0.000092495 0.000046213 0.000304237 0.001941804 0.000080728 0.000080927 0.000104211 -0.000890542 -0.000158895 0.000012943 0.000003378 0.000021361 -0.000170708 -0.000796928 -0.000058191 -0.000054879 -0.000100785 0.065373829 -0.014238884 0.001465778 -0.001856785 0.000391149 -0.127159386 0.032226089 -0.000720574 -0.000333830 -0.001477970 0.031253063 -0.097450571 -0.000839035 -0.001042388 -0.000615489 0.001908140 -0.029783319 -0.000080363 0.000126385 -0.000037979 -0.000598144 0.023359536 0.000068290 0.000182940 0.000113829 0.002400298 -0.000335369 -0.000013069 -0.000159952 -0.000004378 0.038092752 0.000674684 -0.000082148 0.000114308 -0.000060424 -0.015673902 0.001680088 -0.000010734 -0.000037044 -0.000101969 0.010080316 -0.000123832 0.000110848 0.000083896 0.000220406 -0.006808033 0.018836967 -0.000279377 0.000808122 -0.000565274 0.003338243 -0.015566197 0.000217084 -0.000440255 0.000543882 -0.002779461 0.005675920 -0.000101889 0.000459811 -0.000073988 0.086591164 -0.069521358 -0.012934716 0.008126818 -0.004403497 -0.030098311 0.046379438 -0.008935896 0.004851955 -0.004835837 0.018762964 0.006865975 0.014023308 -0.012751267 0.003773953 0.439686808 -0.085433715 0.267666134 -0.063674131 -0.130226924 0.282184174 -0.145101368 0.093871236 -0.050266915 0.144161011 0.090783491 -0.116414993 0.044280617 -0.101735897 0.110164309 -0.046860734 0.042836162 -0.060392409 0.048740658 -0.056397318 -0.215174960 0.006709224 0.077986490 -0.004727294 0.000411569 0.009661534 -0.037389667 -0.002552464 0.011576127 0.007737862 0.074835415 -0.001153645 -0.069700393 -0.004923596 0.003816625 0.000596970 0.001456576 -0.002542120 -0.000293283 -0.000428059 0.000347845 -0.001680112 0.000079258 0.000116126 0.000293064 -0.001447861 -0.000487026 0.000062469 0.000158348 0.000192437 -0.000951681 -0.000378168 0.000682866 0.000294342 -0.000001892 0.001122626 -0.000166160 -0.000330913 -0.000133830 -0.000037602 -0.000899559 0.000452886 -0.000032873 -0.000007224 0.000018703 -0.000198369 -0.000418863 0.000959809 0.000067976 0.000135199 -0.000049291 -0.000059948 0.000081329 0.000054088 0.000007406 0.000110987 0.000418598 -0.000412752 -0.000140186 -0.000117822 -0.000301873 -0.000767501 0.000646916 0.000023362 0.000024352 0.000107552 0.000095821 0.000121219 0.000022048 -0.000110026 0.000195364 0.000418820 -0.000411690 -0.000039988 0.000044550 -0.000897924 -0.002043940 0.002024254 -0.000717787 0.000582772 -0.000856126 -0.000113775 -0.000750823 -0.000190054 0.000017296 0.000897827 -0.000154709 -0.001422473 0.000734295 0.000110567 -0.000857137 0.000397704 -0.000714127 -0.000228446 -0.000115625 -0.000118159 0.000266303 0.000044989 -0.000126697 -0.000163592 0.000490916 0.000014601 -0.000212730 0.000198097 -0.000075099 -0.000072627 0.001169213 -0.000097434 -0.000347548 -0.000336675 0.000045338 -0.000419780 0.000034599 -0.000179785 -0.000028001 0.000393503 -0.000659641 0.000004187 0.000206031 0.000166025 0.000097626 0.000377127 -0.000514943 0.000071906 -0.000083264 0.000059217 -0.000434224 0.000302875 -0.000186504 0.000166274 -0.000181807 0.000147398 -0.000205037 0.000184771 -0.000082824 0.002613260 0.014579292 -0.014551969 0.000646951 -0.000977427 0.006145189 0.004285607 -0.001726455 -0.000817928 -0.002025399 -0.005324076 -0.005597560 0.013952209 -0.000544941 0.000069335 0.052099314 0.007212593 0.220345254 -0.001518293 -0.011610462 0.025307768 0.009626485 -0.085618959 -0.007162993 0.061981936 0.000771244 -0.001001521 0.000341021 0.000117085 0.501264367 -0.000068746 0.001001582 -0.000515905 0.000315823 0.034151038 -0.000021346 -0.000483286 0.000626329 -0.000228165 0.014142202 -0.000145732 0.000107321 0.000440096 -0.000311722 -0.077212519 0.000067205 0.000877276 -0.000907840 0.000849502 -0.054331956 -0.000025540 -0.000809780 0.001021830 -0.000521592 0.075479713 -0.000082720 0.000146033 -0.000070134 -0.000165514 -0.046541747 0.000028034 0.000059694 -0.000057543 -0.000071533 0.010283260 -0.000042970 -0.000109278 0.000140009 0.000182598 0.002301313 -0.000181246 0.000205811 0.000103615 -0.000001084 -0.123871639 -0.000065589 0.000088425 0.000068656 0.000065242 -0.034230128 0.000115261 -0.000208395 -0.000096311 -0.000022285 -0.129793711 -0.000112179 0.000178949 0.000583811 -0.000682758 -0.000411400 0.000465778 -0.000116032 -0.000196386 0.000344010 0.000868917 -0.000041222 0.000060824 0.000011343 0.000023557 0.000137925 0.000403311 0.000084015 -0.000216530 0.000012843 0.000258437 0.000038967 0.000121436 -0.000061701 0.000005092 -0.000157741 -0.000272623 0.000072284 0.000087405 0.000156198 0.000002710 0.000161569 0.000078707 0.000044157 0.000159129 0.000087715 -0.000035657 -0.000036438 0.000179475 -0.000001866 -0.000054229 -0.000403458 -0.000181166 0.000047320 -0.000085153 0.000064928 0.000082508 0.000002542 -0.000100656 0.000104358 0.000207551 -0.000035913 -0.000053624 0.000095919 -0.000086711 -0.000079200 0.000057866 0.000053489 -0.000063890 0.000037230 0.000009911 -0.000316366 -0.000646666 -0.000196541 0.000715984 -0.023462214 -0.000002596 -0.000416964 0.000141768 0.000646872 -0.002868299 -0.002237713 0.001020120 0.000544080 -0.000464210 0.012528380 0.625222079 -0.028563505 0.636933019 -0.043915913 0.063682149 0.087959149 -0.142072777 0.132173303 0.051654305 0.143197979 0.127276618 -0.227359714 -0.079503829 -0.137543148 0.236076506 -0.000432208 0.001030542 0.000950757 -0.009092045 -0.004190590 -0.326679144 -0.062890085 0.001184766 -0.010064568 -0.005663203 -0.061487418 -0.062269095 -0.002712243 0.022930415 0.008274827 -0.031589553 -0.119879585 0.007655704 0.003458082 0.009348997 -0.061049050 -0.052542475 0.010789082 0.004611223 0.013197352 -0.050191605 -0.250076817 -0.012070219 -0.007142751 -0.013152529 0.000532987 0.000552553 0.000169701 -0.000041405 -0.000100066 0.001451684 0.000038835 -0.000051344 -0.000067604 -0.000035700 0.000255035 0.001555683 -0.000095830 -0.000039942 -0.000038524 0.000204938 0.000171521 -0.000041071 -0.000000724 0.000006976 -0.000062039 -0.000032653 0.000021067 0.000013870 -0.000004755 -0.000003746 -0.000078497 -0.000016175 -0.000002798 0.000001310 -0.000287051 -0.000261364 -0.000027920 0.000007393 0.000022548 0.000059978 0.000123886 0.000026951 -0.000012539 -0.000015719 0.000023982 -0.000002146 0.000000037 0.000000901 0.000013506 0.000185347 -0.000275415 0.000017506 -0.000005378 -0.000002327 -0.000106178 0.000211813 -0.000013761 0.000006826 -0.000003353 0.000084040 -0.000045557 0.000005838 -0.000006415 0.000003075 -0.023613110 0.035450984 -0.005566919 0.002083556 0.000596704 0.006916221 -0.009425010 0.002949417 -0.000034107 -0.000255970 0.000338027 -0.009219923 -0.000045661 0.000128066 0.000911939 0.057454120 -0.014969235 0.341657442 -0.004371542 0.067078203 0.058222988 0.002331967 0.000559041 0.002476195 0.143763754 -0.016070732 -0.002067200 -0.024151708 0.029688178 0.057596809 -0.001522094 0.001510269 -0.002721546 0.133733683 0.053474506 0.000084883 -0.000005486 -0.000094748 0.000341961 -0.000023819 -0.000619842 -0.000022216 0.000125305 -0.000035526 0.000008220 -0.000069896 -0.000118570 0.000066899 0.000431867 -0.000166490 -0.000124701 -0.000019367 0.000040744 0.000014538 -0.000013616 0.000068501 0.000012268 -0.000016186 0.000011908 -0.000001728 -0.000015727 -0.000007140 0.000003033 -0.000034775 -0.000004118 0.000027559 0.000013521 -0.000006353 -0.000115031 0.000019916 0.000022651 0.000007731 -0.000022227 0.000058604 -0.000012740 -0.000020019 0.000008990 0.000002589 -0.000010944 0.000008818 -0.000106103 0.000018206 0.000008586 -0.000088299 0.000035922 0.000052953 -0.000010146 -0.000005235 0.000068975 -0.000019041 -0.000028080 0.000006045 0.000009293 -0.000010037 0.000002022 0.003130202 -0.001219968 -0.000323774 0.003097574 -0.000882043 0.000676428 0.000317782 -0.000315104 0.000457884 0.000326640 -0.001750450 0.000655918 0.000682201 -0.002113189 0.000462524 0.255465141 -0.000225161 0.531121910 -0.000093157 0.064204496 0.586384500 -0.000205300 -0.029647754 0.001115174 0.627606082 -0.000009685 -0.070529869 -0.015678216 -0.072612486 0.080800132 0.000007718 -0.018095818 -0.059057524 -0.057301607 0.009941992 0.000029537 -0.080708887 -0.051253005 -0.307322815 0.086881012 0.000073513 -0.063033758 -0.069898406 -0.008614333 -0.001079084 -0.000044624 -0.059788830 -0.320429868 -0.038029021 -0.000721802 0.000010362 -0.008722110 -0.040441030 -0.054090909 -0.005341787 0.000023679 -0.189450982 -0.057373653 0.128304200 0.009498052 -0.000017409 -0.067240020 -0.076573240 0.062574389 0.005033995 0.000001588 0.139029756 0.057985435 -0.175165151 0.020502053 0.000072577 0.006927378 0.002003571 -0.001542224 -0.002345602 -0.000031330 -0.002030984 0.003132615 0.006647966 0.001371387 0.000620680 0.002933835 0.004683293 0.001923614 0.001095901 0.059087613 0.052564112 0.320437364 -0.007624037 0.001098629 0.068439287 -0.001096970 0.001510167 0.057796404 0.340865194 -0.027949111 0.000014602 0.010836031 0.038198103 0.050418048 0.003633907 -0.007190355 -0.001904163 -0.000069634 0.002365377 0.001686765 -0.004573126 -0.019957699 -0.003990758 0.020007821 0.009086669 -0.013009831 -0.005407814 -0.002335952 0.004141412 0.000697123 0.000143884 -0.003004775 0.001224009 -0.000097516 -0.001509753 0.000127029 0.000011130 0.000052139 -0.000089786 -0.000447276 -0.000001390 -0.000515805 0.000244358 -0.000898324 0.209900425 0.057900548 0.077285317 -0.140715787 -0.063876528 0.177579663 -0.000120955 -0.000252017 0.000119371 0.622555877 -0.000204342 0.000050288 -0.000443050 -0.151389501 0.347828515 0.000067253 -0.000429907 -0.000024092 -0.074687926 -0.186629127 0.345122276</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="45">0.000202409 0.000569320 0.000743229 0.002201910 0.002504800 0.003273587 0.003733518 0.003879554 0.008551257 0.013428235 0.018092117 0.019078309 0.019993872 0.022102742 0.028660536 0.031625191 0.035925109 0.042723087 0.045549717 0.049204798 0.049714181 0.050029183 0.054730115 0.058788529 0.063790885 0.071461989 0.077759020 0.078201239 0.079760332 0.079885561 0.080886314 0.081223643 0.082011955 0.085536644 0.094365798 0.101051764 0.266859177 0.289685552 0.364757135 0.365129882 0.392679549 0.393593795 0.395785590 0.400718406 0.414457250</array>
            </module>
         </module>
      </module>
   </module>
</module>
