<?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="1.55838422"
                              y3="1.25143104"
                              z3="0.05664973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.64201793"
                              y3="1.99901976"
                              z3="-1.81489486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.42744"
                              y3="2.56037488"
                              z3="-1.81588277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.75106423"
                              y3="2.11916642"
                              z3="-0.68536357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74053024"
                              y3="1.19947894"
                              z3="-0.68778195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.13408081"
                              y3="3.21934914"
                              z3="-2.61837202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.34272097"
                              y3="2.22207718"
                              z3="-2.60639388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22977929"
                              y3="0.5271766"
                              z3="1.34045802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.29659318"
                              y3="1.00401268"
                              z3="1.97897156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.19975302"
                              y3="0.19821061"
                              z3="2.00609052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.63776702"
                              y3="2.37501684"
                              z3="-0.3711655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84115767"
                              y3="0.33095338"
                              z3="-0.32983671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.38911607"
                              y3="-1.12985369"
                              z3="-0.31097146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.21886173"
                              y3="-1.79159924"
                              z3="-0.53015164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.989346"
                              y3="-1.37099906"
                              z3="0.66931437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.60407751"
                              y3="-1.2836246"
                              z3="-1.04672104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.41375716"
                              y3="0.7208183"
                              z3="1.03340118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.89190128"
                              y3="0.17423745"
                              z3="1.81155312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.47028482"
                              y3="0.49327268"
                              z3="1.08842943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.26291689"
                              y3="1.78332084"
                              z3="1.20539191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.43327085"
                              y3="1.07132526"
                              z3="-0.34652632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.29908808"
                              y3="0.56081452"
                              z3="0.5998541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.48811697"
                              y3="1.27209382"
                              z3="-0.50112866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.07718993"
                              y3="0.41995244"
                              z3="-1.14319506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.22637296"
                              y3="3.32680197"
                              z3="-1.40017125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.26045139"
                              y3="3.55577839"
                              z3="-1.15746299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.6612758"
                              y3="4.25375088"
                              z3="-1.4338456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.19683477"
                              y3="2.86342441"
                              z3="-2.38475107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.69741096"
                              y3="2.84077979"
                              z3="0.61996471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.62242107"
                              y3="0.44727695"
                              z3="-1.08421545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5584,1.2514,.0566;2.642,1.999,-1.8149;1.4274,2.5604,-1.8159;.7511,2.1192,-.6854;2.7405,1.1995,-.6878;1.1341,3.2193,-2.6184;3.3427,2.2221,-2.6064;1.2298,.5272,1.3405;.2966,1.004,1.979;2.1998,.1982,2.0061;-.6378,2.375,-.3712;3.8412,.331,-.3298;3.3891,-1.1299,-.311;4.2189,-1.7916,-.5302;2.9893,-1.371,.6693;2.6041,-1.2836,-1.0467;4.4138,.7208,1.0334;3.8919,.1742,1.8116;5.4703,.4933,1.0884;4.2629,1.7833,1.2054;-1.4333,1.0713,-.3465;-1.2991,.5608,.5999;-2.4881,1.2721,-.5011;-1.0772,.42,-1.1432;-1.2264,3.3268,-1.4002;-2.2605,3.5558,-1.1575;-.6613,4.2538,-1.4338;-1.1968,2.8634,-2.3848;-.6974,2.8408,.62;4.6224,.4473,-1.0842;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.670638146531</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">0.042304202504 0.013121398957 0.070228007987 0.015202627171</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.010883794 -0.009974922 -0.009088583 -0.005331489 -0.002941209 -0.001592444 -0.000970025 0.000918013 0.002756001 0.003759166 0.004695285 0.006570730 0.007529524 0.009519987 0.010855479 0.012037271 0.015191146 0.018314611 0.020086756 0.021389882 0.029119436 0.032747396 0.033596709 0.034103271 0.042817545 0.043912581 0.046058084 0.051095952 0.051624963 0.055717808 0.058210752 0.062171587 0.064383574 0.070463621 0.072219882 0.079986202 0.089421281 0.094253554 0.096009848 0.096799304 0.102572761 0.105203132 0.110014274 0.113001156 0.117184258 0.145571640 0.149506805 0.163150162 0.169194186 0.172581034 0.199034643 0.207482901 0.207564649 0.219750434 0.243882987 0.279082281 0.328133255 0.389728568 0.441412958 0.453091501 0.477471814 0.526825677 0.563119859 0.663715135 0.687406750 0.744221777 0.751953495 0.782285428 0.823150627 0.913016151 0.933347214 0.976731156 0.998345302 1.000310291 1.003789206 1.014474619 1.034307671 1.035494977 1.059039672 1.071867759 1.136080714 1.187075818 1.192563603 1.449446909</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="1.55648808"
                              y3="1.25970426"
                              z3="0.07377348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.64487646"
                              y3="1.9937699"
                              z3="-1.82044934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.42889964"
                              y3="2.55676628"
                              z3="-1.8268297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.74313536"
                              y3="2.12906214"
                              z3="-0.69319714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74923523"
                              y3="1.19890883"
                              z3="-0.68720719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.09177178"
                              y3="3.23215944"
                              z3="-2.60432426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.38871785"
                              y3="2.18680798"
                              z3="-2.58830265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.24282223"
                              y3="0.59740461"
                              z3="1.35624672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.26350622"
                              y3="0.98741353"
                              z3="1.98447134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.17254499"
                              y3="0.16627006"
                              z3="2.01952145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.64024997"
                              y3="2.37439408"
                              z3="-0.3821146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8404912"
                              y3="0.33068237"
                              z3="-0.32696591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.39787919"
                              y3="-1.1366298"
                              z3="-0.31719025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.23633485"
                              y3="-1.80415457"
                              z3="-0.53238853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.98156128"
                              y3="-1.38576269"
                              z3="0.66351898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.60748981"
                              y3="-1.29492552"
                              z3="-1.06003586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.43485461"
                              y3="0.7220549"
                              z3="1.03009249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.91133058"
                              y3="0.18302467"
                              z3="1.82279847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.4995856"
                              y3="0.48928531"
                              z3="1.08504062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.27991241"
                              y3="1.79228455"
                              z3="1.20849346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.44229796"
                              y3="1.07197571"
                              z3="-0.34902007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.29872628"
                              y3="0.55008311"
                              z3="0.59928456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.50706464"
                              y3="1.27356197"
                              z3="-0.49965623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.08611216"
                              y3="0.41337843"
                              z3="-1.15248778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.2294832"
                              y3="3.33176465"
                              z3="-1.40067064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.27062783"
                              y3="3.56105653"
                              z3="-1.15342551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.66243871"
                              y3="4.26806782"
                              z3="-1.43781397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.20585093"
                              y3="2.86874353"
                              z3="-2.39590621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.69620816"
                              y3="2.83940583"
                              z3="0.62219568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.61604782"
                              y3="0.45728066"
                              z3="-1.09620457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5565,1.2597,.0738;2.6449,1.9938,-1.8204;1.4289,2.5568,-1.8268;.7431,2.1291,-.6932;2.7492,1.1989,-.6872;1.0918,3.2322,-2.6043;3.3887,2.1868,-2.5883;1.2428,.5974,1.3562;.2635,.9874,1.9845;2.1725,.1663,2.0195;-.6402,2.3744,-.3821;3.8405,.3307,-.327;3.3979,-1.1366,-.3172;4.2363,-1.8042,-.5324;2.9816,-1.3858,.6635;2.6075,-1.2949,-1.06;4.4349,.7221,1.0301;3.9113,.183,1.8228;5.4996,.4893,1.085;4.2799,1.7923,1.2085;-1.4423,1.072,-.349;-1.2987,.5501,.5993;-2.5071,1.2736,-.4997;-1.0861,.4134,-1.1525;-1.2295,3.3318,-1.4007;-2.2706,3.5611,-1.1534;-.6624,4.2681,-1.4378;-1.2059,2.8687,-2.3959;-.6962,2.8394,.6222;4.616,.4573,-1.0962;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.681161923301</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">0.027936473336 0.006300435826 0.081160282578 0.021925870808</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.010882892 -0.009976700 -0.009089978 -0.005330543 -0.002873232 -0.001586459 -0.000966269 0.000922984 0.003002346 0.004133868 0.004972394 0.006630374 0.007563595 0.009499090 0.011792994 0.012104140 0.015742082 0.018960334 0.020044949 0.021399783 0.029374615 0.032808603 0.033572937 0.034082059 0.042827354 0.043908336 0.047836348 0.051485882 0.052103002 0.055743239 0.058007951 0.062235136 0.064375632 0.070311390 0.072240864 0.079984890 0.089314361 0.094141460 0.095969254 0.096617034 0.102763898 0.105210404 0.110017844 0.112972150 0.117191063 0.147457131 0.149492575 0.163166603 0.169172893 0.172482165 0.198881626 0.206199712 0.207489147 0.217468516 0.243883770 0.279046591 0.324563515 0.387091689 0.441419339 0.453930676 0.478770853 0.559852767 0.565048254 0.646003023 0.687314549 0.744209899 0.753597028 0.793587359 0.823224361 0.919361134 0.925827448 0.979798817 0.998525647 1.000338089 1.003810745 1.014179231 1.033276540 1.035575382 1.054082062 1.071914286 1.136033191 1.191503813 1.193227813 1.456657298</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="1.55845443"
                              y3="1.28898237"
                              z3="0.0942647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.64821098"
                              y3="1.97964095"
                              z3="-1.82345699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.42862655"
                              y3="2.54579217"
                              z3="-1.84243401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.73866314"
                              y3="2.13621702"
                              z3="-0.70259202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75194735"
                              y3="1.20305556"
                              z3="-0.67490407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.05079418"
                              y3="3.23848494"
                              z3="-2.58958167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.44214898"
                              y3="2.13564462"
                              z3="-2.55644308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.24869055"
                              y3="0.67856489"
                              z3="1.40636776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.2071479"
                              y3="0.96600261"
                              z3="1.9994586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.13518036"
                              y3="0.12375095"
                              z3="2.05273034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.64716218"
                              y3="2.37537179"
                              z3="-0.39677043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84418225"
                              y3="0.33048202"
                              z3="-0.32446269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.41041654"
                              y3="-1.14440422"
                              z3="-0.32597408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.25903615"
                              y3="-1.8111661"
                              z3="-0.52839188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.97348534"
                              y3="-1.40756988"
                              z3="0.64599614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.63356513"
                              y3="-1.31070101"
                              z3="-1.08682045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.46668407"
                              y3="0.72222944"
                              z3="1.02537325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.94909765"
                              y3="0.19913128"
                              z3="1.83700289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.5348122"
                              y3="0.47892484"
                              z3="1.06921528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.32760123"
                              y3="1.79824701"
                              z3="1.20313048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.45525933"
                              y3="1.07148313"
                              z3="-0.36007213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.29801953"
                              y3="0.53931472"
                              z3="0.58441114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.52677276"
                              y3="1.27510322"
                              z3="-0.49143161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.11380261"
                              y3="0.41148043"
                              z3="-1.17327595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24092848"
                              y3="3.3431354"
                              z3="-1.40630185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.28223162"
                              y3="3.57183352"
                              z3="-1.14744911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.67336863"
                              y3="4.2833512"
                              z3="-1.44189766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.22798955"
                              y3="2.88817233"
                              z3="-2.4091572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.69970875"
                              y3="2.83422281"
                              z3="0.61484672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.60492381"
                              y3="0.46906057"
                              z3="-1.11013357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5585,1.289,.0943;2.6482,1.9796,-1.8235;1.4286,2.5458,-1.8424;.7387,2.1362,-.7026;2.7519,1.2031,-.6749;1.0508,3.2385,-2.5896;3.4421,2.1356,-2.5564;1.2487,.6786,1.4064;.2071,.966,1.9995;2.1352,.1238,2.0527;-.6472,2.3754,-.3968;3.8442,.3305,-.3245;3.4104,-1.1444,-.326;4.259,-1.8112,-.5284;2.9735,-1.4076,.646;2.6336,-1.3107,-1.0868;4.4667,.7222,1.0254;3.9491,.1991,1.837;5.5348,.4789,1.0692;4.3276,1.7982,1.2031;-1.4553,1.0715,-.3601;-1.298,.5393,.5844;-2.5268,1.2751,-.4914;-1.1138,.4115,-1.1733;-1.2409,3.3431,-1.4063;-2.2822,3.5718,-1.1474;-.6734,4.2834,-1.4419;-1.228,2.8882,-2.4092;-.6997,2.8342,.6148;4.6049,.4691,-1.1101;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.689715455321</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">0.013952501969 0.004070248389 0.105553567077 0.031622266968</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.010917231 -0.010038166 -0.009144305 -0.005333157 -0.002847310 -0.001583028 -0.000960119 0.000931314 0.002989964 0.004228883 0.005165192 0.006653696 0.007564782 0.009408542 0.011986570 0.012940064 0.016452103 0.019055458 0.020307729 0.021619491 0.030092404 0.032669462 0.033723666 0.034093550 0.042683331 0.042906755 0.047506685 0.051474470 0.052028569 0.055771456 0.057983177 0.062279028 0.064445533 0.070540090 0.072699991 0.079983173 0.089129412 0.093913528 0.095866480 0.096436616 0.102619196 0.105171201 0.110056064 0.112873606 0.117192751 0.148761742 0.152703234 0.163129002 0.169194819 0.172437955 0.198712154 0.205335203 0.207493247 0.219349382 0.243962441 0.279284531 0.330476591 0.386275584 0.441425532 0.453956641 0.478991127 0.556700792 0.563250671 0.651676146 0.687542365 0.744209128 0.753600353 0.793791167 0.824234367 0.920427212 0.925937237 0.981286043 0.998704759 1.000347455 1.003833959 1.014223227 1.033206932 1.035587528 1.054552475 1.071957671 1.136253531 1.191320765 1.193854095 1.467363962</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="1.55212043"
                              y3="1.31308081"
                              z3="0.13176914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.64863702"
                              y3="1.9594575"
                              z3="-1.80454737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.42532267"
                              y3="2.52513436"
                              z3="-1.84374945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.73071106"
                              y3="2.13493237"
                              z3="-0.69807571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74786725"
                              y3="1.20892"
                              z3="-0.63705683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.02681254"
                              y3="3.21154692"
                              z3="-2.58358415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.47170692"
                              y3="2.07812069"
                              z3="-2.51315044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.24308606"
                              y3="0.74598223"
                              z3="1.46007917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.16005078"
                              y3="0.95896194"
                              z3="2.01100775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.08831401"
                              y3="0.11887684"
                              z3="2.09232172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.66154103"
                              y3="2.37429709"
                              z3="-0.41233284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8475282"
                              y3="0.3314996"
                              z3="-0.31588869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.43044184"
                              y3="-1.14857553"
                              z3="-0.33543272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30447804"
                              y3="-1.80538611"
                              z3="-0.48057613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.93217076"
                              y3="-1.41738512"
                              z3="0.61073302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.71035415"
                              y3="-1.33419131"
                              z3="-1.15371445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.51225526"
                              y3="0.7165665"
                              z3="1.01716063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="3.9911312"
                              y3="0.23192599"
                              z3="1.85415234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.57399225"
                              y3="0.42787745"
                              z3="1.0387911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.4331548"
                              y3="1.8047779"
                              z3="1.1769519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.47474717"
                              y3="1.07188188"
                              z3="-0.38394516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.2713194"
                              y3="0.50726321"
                              z3="0.53756138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55510307"
                              y3="1.2838812"
                              z3="-0.45133513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.18181033"
                              y3="0.43672142"
                              z3="-1.23972635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.25638333"
                              y3="3.35706456"
                              z3="-1.41175186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.29461418"
                              y3="3.58810674"
                              z3="-1.13729513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68962751"
                              y3="4.29929837"
                              z3="-1.44201476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.26249361"
                              y3="2.92075229"
                              z3="-2.42461624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.71928048"
                              y3="2.82594962"
                              z3="0.60245443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.58521021"
                              y3="0.48649918"
                              z3="-1.12294232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5521,1.3131,.1318;2.6486,1.9595,-1.8045;1.4253,2.5251,-1.8437;.7307,2.1349,-.6981;2.7479,1.2089,-.6371;1.0268,3.2115,-2.5836;3.4717,2.0781,-2.5132;1.2431,.746,1.4601;.1601,.959,2.011;2.0883,.1189,2.0923;-.6615,2.3743,-.4123;3.8475,.3315,-.3159;3.4304,-1.1486,-.3354;4.3045,-1.8054,-.4806;2.9322,-1.4174,.6107;2.7104,-1.3342,-1.1537;4.5123,.7166,1.0172;3.9911,.2319,1.8542;5.574,.4279,1.0388;4.4332,1.8048,1.177;-1.4747,1.0719,-.3839;-1.2713,.5073,.5376;-2.5551,1.2839,-.4513;-1.1818,.4367,-1.2397;-1.2564,3.3571,-1.4118;-2.2946,3.5881,-1.1373;-.6896,4.2993,-1.442;-1.2625,2.9208,-2.4246;-.7193,2.8259,.6025;4.5852,.4865,-1.1229;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.696125524003</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">0.010068169437 0.003088182306 0.147573574194 0.045617106455</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.018494163 -0.010462059 -0.009384873 -0.005343433 -0.002867780 -0.001581833 -0.000961460 0.000941428 0.003123991 0.004197571 0.005244389 0.006598978 0.007573090 0.009557948 0.011982916 0.012821619 0.015508487 0.016870484 0.019576621 0.021717559 0.029350070 0.032272608 0.033646156 0.033949076 0.039471065 0.042837050 0.045992905 0.051428024 0.052019849 0.055797759 0.057897683 0.062356920 0.064421753 0.070380021 0.072426816 0.079983661 0.089035380 0.093730141 0.095799699 0.096384397 0.102900553 0.105149940 0.110063693 0.112850838 0.117196665 0.148425391 0.150870596 0.163137069 0.169283686 0.172526058 0.198704474 0.206052008 0.207757303 0.223941440 0.243999748 0.279665506 0.323007320 0.388186672 0.441526144 0.454290410 0.478149629 0.553389163 0.563105911 0.658742697 0.689417328 0.745102929 0.754438691 0.799599791 0.824218234 0.920348456 0.925985921 0.982511363 0.998998025 1.000714277 1.004068945 1.014230336 1.033386550 1.035648395 1.054526186 1.072207238 1.136605823 1.191228463 1.194880782 1.459356684</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="1.54802725"
                              y3="1.34905326"
                              z3="0.17328175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.65387238"
                              y3="1.93260362"
                              z3="-1.78979171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.42812106"
                              y3="2.50566671"
                              z3="-1.84813849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72999423"
                              y3="2.1462421"
                              z3="-0.69132608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74338933"
                              y3="1.21080861"
                              z3="-0.59998279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.99017238"
                              y3="3.20501393"
                              z3="-2.55741108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.51949138"
                              y3="1.99338798"
                              z3="-2.45676114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23376511"
                              y3="0.84854998"
                              z3="1.52771852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10431765"
                              y3="0.94979241"
                              z3="2.01198331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.00331737"
                              y3="0.07008285"
                              z3="2.11795458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.672775"
                              y3="2.38055597"
                              z3="-0.43185443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85099596"
                              y3="0.32792185"
                              z3="-0.30434292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.45699803"
                              y3="-1.16631419"
                              z3="-0.3517285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30586413"
                              y3="-1.80917673"
                              z3="-0.6281497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.07795393"
                              y3="-1.51737526"
                              z3="0.61531302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.66027431"
                              y3="-1.32305372"
                              z3="-1.08683533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.56457785"
                              y3="0.71675021"
                              z3="1.00964838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.10950262"
                              y3="0.21178778"
                              z3="1.8733097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.64158125"
                              y3="0.48173591"
                              z3="0.99024694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.4476549"
                              y3="1.79609471"
                              z3="1.18409146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.50094168"
                              y3="1.07862791"
                              z3="-0.40633909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.39030417"
                              y3="0.56217826"
                              z3="0.54958176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.56572928"
                              y3="1.28153242"
                              z3="-0.57765752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.1444597"
                              y3="0.38590241"
                              z3="-1.18170968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27011125"
                              y3="3.37734449"
                              z3="-1.42257907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30755584"
                              y3="3.6073833"
                              z3="-1.13513443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.70816099"
                              y3="4.32523967"
                              z3="-1.4534867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.29412575"
                              y3="2.95452206"
                              z3="-2.44222851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.73179235"
                              y3="2.82910849"
                              z3="0.58416787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56451024"
                              y3="0.50187161"
                              z3="-1.13059329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.548,1.3491,.1733;2.6539,1.9326,-1.7898;1.4281,2.5057,-1.8481;.73,2.1462,-.6913;2.7434,1.2108,-.6;.9902,3.205,-2.5574;3.5195,1.9934,-2.4568;1.2338,.8485,1.5277;.1043,.9498,2.012;2.0033,.0701,2.118;-.6728,2.3806,-.4319;3.851,.3279,-.3043;3.457,-1.1663,-.3517;4.3059,-1.8092,-.6281;3.078,-1.5174,.6153;2.6603,-1.3231,-1.0868;4.5646,.7168,1.0096;4.1095,.2118,1.8733;5.6416,.4817,.9902;4.4477,1.7961,1.1841;-1.5009,1.0786,-.4063;-1.3903,.5622,.5496;-2.5657,1.2815,-.5777;-1.1445,.3859,-1.1817;-1.2701,3.3773,-1.4226;-2.3076,3.6074,-1.1351;-.7082,4.3252,-1.4535;-1.2941,2.9545,-2.4422;-.7318,2.8291,.5842;4.5645,.5019,-1.1306;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.695589590825</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">0.013329713245 0.004432050025 0.054669227231 0.015205409801</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.010473717 -0.009376800 -0.005348274 -0.002870025 -0.001590937 -0.000968692 0.000948273 0.001653624 0.003742687 0.004305466 0.005292071 0.006694426 0.007578954 0.009729421 0.012007905 0.013124988 0.016897331 0.018287356 0.020638656 0.022334314 0.031147637 0.032824402 0.033802422 0.034161495 0.042693574 0.042835556 0.049231402 0.051523610 0.054553426 0.055984680 0.058000068 0.062393313 0.064689699 0.070835594 0.073698075 0.080179551 0.089043522 0.093913588 0.095997680 0.096482797 0.103052724 0.105155086 0.110076542 0.112886743 0.117193704 0.148451800 0.151072285 0.163408354 0.169542452 0.172520604 0.198764265 0.206157113 0.207791072 0.224429830 0.244018129 0.279856832 0.323152556 0.388644399 0.442293679 0.456205493 0.478440317 0.555467309 0.564617952 0.661684406 0.690753733 0.745541869 0.757700439 0.800282909 0.824325731 0.922186383 0.925996797 0.985455875 0.999464590 1.000835872 1.004171992 1.014555413 1.033959656 1.035736222 1.055210699 1.072605858 1.136747019 1.191275012 1.195570806 1.459497432</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="1.53789094"
                              y3="1.33774152"
                              z3="0.17670633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.64625582"
                              y3="1.92778212"
                              z3="-1.77237366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.42315209"
                              y3="2.49656781"
                              z3="-1.8353463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72384613"
                              y3="2.13817647"
                              z3="-0.68123407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.73694143"
                              y3="1.21075149"
                              z3="-0.58259055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.00591486"
                              y3="3.17343359"
                              z3="-2.5726916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.49559301"
                              y3="1.99464035"
                              z3="-2.45386934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.21460216"
                              y3="0.80414928"
                              z3="1.525045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10632364"
                              y3="0.97003629"
                              z3="2.01159753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01402783"
                              y3="0.12475208"
                              z3="2.12956129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.67966042"
                              y3="2.37883928"
                              z3="-0.42901363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8490481"
                              y3="0.33031771"
                              z3="-0.29494396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.4648645"
                              y3="-1.1613609"
                              z3="-0.34829401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33004405"
                              y3="-1.78709072"
                              z3="-0.61698477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.07141193"
                              y3="-1.51604589"
                              z3="0.61441656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.68375917"
                              y3="-1.32504634"
                              z3="-1.10388039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.57401648"
                              y3="0.7120024"
                              z3="1.00904808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.11145952"
                              y3="0.22264213"
                              z3="1.878409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.64251636"
                              y3="0.44009899"
                              z3="0.97160226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.50119186"
                              y3="1.79948224"
                              z3="1.17220339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.50690583"
                              y3="1.08026176"
                              z3="-0.41780024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.38847848"
                              y3="0.5483001"
                              z3="0.53201163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.57388428"
                              y3="1.2924337"
                              z3="-0.57493373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.16462192"
                              y3="0.40445263"
                              z3="-1.21590796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26930022"
                              y3="3.37967855"
                              z3="-1.42012806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30379082"
                              y3="3.6155841"
                              z3="-1.12954202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.70323874"
                              y3="4.3235899"
                              z3="-1.44693585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.30014649"
                              y3="2.96326043"
                              z3="-2.44203952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.74877598"
                              y3="2.82406695"
                              z3="0.5860923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.55436866"
                              y3="0.51034056"
                              z3="-1.12693688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5379,1.3377,.1767;2.6463,1.9278,-1.7724;1.4232,2.4966,-1.8353;.7238,2.1382,-.6812;2.7369,1.2108,-.5826;1.0059,3.1734,-2.5727;3.4956,1.9946,-2.4539;1.2146,.8041,1.525;.1063,.97,2.0116;2.014,.1248,2.1296;-.6797,2.3788,-.429;3.849,.3303,-.2949;3.4649,-1.1614,-.3483;4.33,-1.7871,-.617;3.0714,-1.516,.6144;2.6838,-1.325,-1.1039;4.574,.712,1.009;4.1115,.2226,1.8784;5.6425,.4401,.9716;4.5012,1.7995,1.1722;-1.5069,1.0803,-.4178;-1.3885,.5483,.532;-2.5739,1.2924,-.5749;-1.1646,.4045,-1.2159;-1.2693,3.3797,-1.4201;-2.3038,3.6156,-1.1295;-.7032,4.3236,-1.4469;-1.3001,2.9633,-2.442;-.7488,2.8241,.5861;4.5544,.5103,-1.1269;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.697756973693</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">0.012753641929 0.002968857645 0.100143436821 0.021930180883</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.010664569 -0.009492782 -0.005349286 -0.002869652 -0.001588626 -0.000904191 0.000950186 0.002214276 0.003855968 0.004761193 0.005386652 0.006694032 0.007578406 0.010769338 0.012310252 0.013131798 0.016978628 0.018322097 0.021329908 0.024805354 0.032167667 0.033571009 0.033942220 0.036816055 0.042817286 0.043469670 0.048451637 0.051456031 0.053865215 0.056335487 0.060147934 0.063204821 0.064715641 0.069773709 0.074414325 0.080069422 0.089244256 0.093725102 0.095995833 0.096286596 0.102641926 0.105182051 0.110176434 0.112786642 0.117188201 0.148301777 0.150059446 0.163010762 0.169021813 0.172551208 0.198659012 0.206589143 0.207874135 0.226214746 0.244208151 0.279016505 0.339024958 0.389875600 0.438591724 0.453564791 0.481478786 0.560778996 0.616325550 0.660522017 0.691847387 0.744231287 0.751488036 0.806702197 0.825819029 0.925422350 0.941345304 0.996105642 1.000049158 1.000704804 1.008587423 1.016741270 1.033582612 1.036636730 1.053131478 1.073409098 1.136622887 1.193477404 1.203377228 1.465050648</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="1.53853213"
                              y3="1.346025"
                              z3="0.19271532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.63259653"
                              y3="1.91885291"
                              z3="-1.76632688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.40963988"
                              y3="2.47858551"
                              z3="-1.83166435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71729706"
                              y3="2.13952102"
                              z3="-0.6675279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.73920174"
                              y3="1.22222498"
                              z3="-0.56596965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.01504125"
                              y3="3.13229841"
                              z3="-2.59838684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.45703715"
                              y3="2.00432364"
                              z3="-2.46426142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.21258494"
                              y3="0.80655507"
                              z3="1.52769193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.08985107"
                              y3="0.9641173"
                              z3="2.0181669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01686267"
                              y3="0.1139447"
                              z3="2.15472936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.68721959"
                              y3="2.37669956"
                              z3="-0.42349941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85098086"
                              y3="0.33993413"
                              z3="-0.28975274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.47227903"
                              y3="-1.14944019"
                              z3="-0.34145846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.35006826"
                              y3="-1.76238056"
                              z3="-0.59326837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="3.07012159"
                              y3="-1.49969869"
                              z3="0.6179745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.7076197"
                              y3="-1.3214232"
                              z3="-1.11299682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.58687569"
                              y3="0.70837925"
                              z3="1.00572464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.08156108"
                              y3="0.26940486"
                              z3="1.87882576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.6326941"
                              y3="0.34947118"
                              z3="0.97226202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.6013353"
                              y3="1.80998228"
                              z3="1.13876945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51285745"
                              y3="1.07960659"
                              z3="-0.43496672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.37033503"
                              y3="0.51683296"
                              z3="0.49506663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58267659"
                              y3="1.30307135"
                              z3="-0.55462039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.19707891"
                              y3="0.43859597"
                              z3="-1.27340346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26908543"
                              y3="3.38249353"
                              z3="-1.4148923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30035143"
                              y3="3.62653166"
                              z3="-1.12601746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.69344897"
                              y3="4.31828498"
                              z3="-1.43715782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.30083613"
                              y3="2.96859812"
                              z3="-2.43542236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.77303919"
                              y3="2.81447184"
                              z3="0.5921387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.55317404"
                              y3="0.51797444"
                              z3="-1.12122505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5385,1.346,.1927;2.6326,1.9189,-1.7663;1.4096,2.4786,-1.8317;.7173,2.1395,-.6675;2.7392,1.2222,-.566;1.015,3.1323,-2.5984;3.457,2.0043,-2.4643;1.2126,.8066,1.5277;.0899,.9641,2.0182;2.0169,.1139,2.1547;-.6872,2.3767,-.4235;3.851,.3399,-.2898;3.4723,-1.1494,-.3415;4.3501,-1.7624,-.5933;3.0701,-1.4997,.618;2.7076,-1.3214,-1.113;4.5869,.7084,1.0057;4.0816,.2694,1.8788;5.6327,.3495,.9723;4.6013,1.81,1.1388;-1.5129,1.0796,-.435;-1.3703,.5168,.4951;-2.5827,1.3031,-.5546;-1.1971,.4386,-1.2734;-1.2691,3.3825,-1.4149;-2.3004,3.6265,-1.126;-.6934,4.3183,-1.4372;-1.3008,2.9686,-2.4354;-.773,2.8145,.5921;4.5532,.518,-1.1212;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.699354798480</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">0.013942767645 0.003120693655 0.122100212815 0.031603305879</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.072061511 -0.009783050 -0.005357653 -0.002889735 -0.001607797 -0.000899846 0.000956139 0.002230923 0.003728355 0.004730160 0.006084349 0.006721338 0.007587564 0.010120777 0.012165562 0.013083515 0.016240868 0.018222187 0.021593438 0.026219732 0.032475956 0.033634267 0.034262870 0.038390293 0.043158273 0.044675573 0.047539290 0.050922974 0.053772916 0.056397239 0.060909628 0.064238853 0.064962448 0.071254963 0.074424123 0.080059970 0.089123030 0.093894708 0.095992764 0.096680490 0.101806823 0.105349419 0.110075738 0.113100217 0.117147605 0.143881063 0.149414713 0.162834898 0.168300087 0.172258823 0.198488155 0.204492770 0.207736101 0.214028032 0.244024584 0.273434036 0.301370731 0.387709719 0.426368554 0.453566647 0.477004803 0.542785791 0.567650078 0.658834942 0.695619979 0.743466529 0.752681565 0.818948014 0.831084289 0.902159545 0.925438004 0.986140128 0.999012925 1.002085264 1.010569923 1.014436140 1.032828017 1.037432975 1.057411405 1.072370082 1.134281198 1.179316836 1.195880668 1.469779324</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="1.5275835"
                              y3="1.3376684"
                              z3="0.19782662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62267024"
                              y3="1.90564112"
                              z3="-1.73725981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.40959592"
                              y3="2.45389393"
                              z3="-1.80422529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70637531"
                              y3="2.14046446"
                              z3="-0.65550172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74300955"
                              y3="1.21372473"
                              z3="-0.55219448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.07015556"
                              y3="3.10281391"
                              z3="-2.62081583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.4049744"
                              y3="2.01235301"
                              z3="-2.45916102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.18968484"
                              y3="0.82815439"
                              z3="1.48498845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.066787"
                              y3="0.99545197"
                              z3="2.01901036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03769854"
                              y3="0.10027082"
                              z3="2.1920726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.69102983"
                              y3="2.37934491"
                              z3="-0.42008675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85482743"
                              y3="0.33729172"
                              z3="-0.28048669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.48238928"
                              y3="-1.14489156"
                              z3="-0.33841241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.39027421"
                              y3="-1.7445934"
                              z3="-0.51517995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.9929028"
                              y3="-1.45369805"
                              z3="0.59789847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.77032731"
                              y3="-1.33137103"
                              z3="-1.18727763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.60695789"
                              y3="0.69627914"
                              z3="0.98957939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.20366129"
                              y3="0.18795596"
                              z3="1.85393641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.64141472"
                              y3="0.43724232"
                              z3="0.92358768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.52064899"
                              y3="1.75195116"
                              z3="1.14597865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.5199337"
                              y3="1.08967305"
                              z3="-0.43935788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.36762718"
                              y3="0.53030959"
                              z3="0.5011586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.59863915"
                              y3="1.32236956"
                              z3="-0.54713037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.2116998"
                              y3="0.45010672"
                              z3="-1.29520085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27216942"
                              y3="3.38365213"
                              z3="-1.41805959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.29564013"
                              y3="3.62326177"
                              z3="-1.1255034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.69655727"
                              y3="4.31211105"
                              z3="-1.43675125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.3010394"
                              y3="2.97401635"
                              z3="-2.42463831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.78564711"
                              y3="2.82289804"
                              z3="0.58403088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54646955"
                              y3="0.49949241"
                              z3="-1.09157802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5276,1.3377,.1978;2.6227,1.9056,-1.7373;1.4096,2.4539,-1.8042;.7064,2.1405,-.6555;2.743,1.2137,-.5522;1.0702,3.1028,-2.6208;3.405,2.0124,-2.4592;1.1897,.8282,1.485;.0668,.9955,2.019;2.0377,.1003,2.1921;-.691,2.3793,-.4201;3.8548,.3373,-.2805;3.4824,-1.1449,-.3384;4.3903,-1.7446,-.5152;2.9929,-1.4537,.5979;2.7703,-1.3314,-1.1873;4.607,.6963,.9896;4.2037,.188,1.8539;5.6414,.4372,.9236;4.5206,1.752,1.146;-1.5199,1.0897,-.4394;-1.3676,.5303,.5012;-2.5986,1.3224,-.5471;-1.2117,.4501,-1.2952;-1.2722,3.3837,-1.4181;-2.2956,3.6233,-1.1255;-.6966,4.3121,-1.4368;-1.301,2.974,-2.4246;-.7856,2.8229,.584;4.5465,.4995,-1.0916;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.689679486175</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">0.083012679367 0.020735753408 0.044091960849 0.010534322204</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.009804399 -0.005357138 -0.003024507 -0.001648996 -0.000902340 0.000943492 0.001981023 0.003690328 0.004727111 0.006001891 0.006463472 0.007236368 0.007740379 0.010669285 0.012252139 0.013894560 0.016503939 0.018594910 0.021635723 0.026599814 0.032864637 0.033947103 0.034269338 0.042796068 0.043389731 0.047495539 0.050661825 0.052088006 0.054228055 0.056715073 0.060993342 0.064316968 0.065105402 0.074394444 0.076425387 0.080233317 0.090081161 0.094408071 0.096226469 0.097029821 0.102284645 0.105419546 0.110343798 0.113160006 0.117209378 0.148176121 0.158163530 0.163752745 0.169045227 0.173451800 0.198954472 0.206883665 0.210085731 0.230228419 0.244127395 0.280037434 0.331850765 0.389239029 0.453558521 0.464113512 0.478849646 0.558814977 0.616065551 0.659058475 0.697048483 0.752528923 0.757759145 0.819074744 0.851166043 0.924300714 0.945169192 0.996572685 1.000463843 1.009330571 1.014459440 1.022270380 1.033164150 1.038542279 1.058930129 1.074683325 1.137404088 1.194583712 1.204678801 1.478837398</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="1.52961883"
                              y3="1.34038501"
                              z3="0.19602659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62421325"
                              y3="1.90520131"
                              z3="-1.75218615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.40491857"
                              y3="2.45913731"
                              z3="-1.82398792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70989182"
                              y3="2.14141667"
                              z3="-0.65929449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74010123"
                              y3="1.21975599"
                              z3="-0.55107671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="1.04042159"
                              y3="3.11011138"
                              z3="-2.61304105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.43535509"
                              y3="2.00012544"
                              z3="-2.46170122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.19186777"
                              y3="0.80502773"
                              z3="1.52908041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.07450155"
                              y3="0.99122538"
                              z3="2.02230572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02368135"
                              y3="0.12020214"
                              z3="2.1812985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.69419068"
                              y3="2.37911852"
                              z3="-0.42296454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8511137"
                              y3="0.33561248"
                              z3="-0.28408495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.47917081"
                              y3="-1.14749429"
                              z3="-0.3436468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.38520878"
                              y3="-1.75284043"
                              z3="-0.5108928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.994284"
                              y3="-1.46049638"
                              z3="0.59257772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.77332377"
                              y3="-1.33384923"
                              z3="-1.1788556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.60530469"
                              y3="0.69554957"
                              z3="0.99584199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.18557739"
                              y3="0.19324601"
                              z3="1.87161845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.66152448"
                              y3="0.4204937"
                              z3="0.91984677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.5381063"
                              y3="1.77367856"
                              z3="1.15598602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.52392695"
                              y3="1.08743555"
                              z3="-0.44097749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.36740836"
                              y3="0.51961948"
                              z3="0.48762561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.59743474"
                              y3="1.31893373"
                              z3="-0.54523296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.21707571"
                              y3="0.4543674"
                              z3="-1.29451833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26936092"
                              y3="3.38529555"
                              z3="-1.41392768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.2996347"
                              y3="3.62861272"
                              z3="-1.12490968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.69214902"
                              y3="4.31912273"
                              z3="-1.43576659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.30120801"
                              y3="2.97323007"
                              z3="-2.4318102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.7852155"
                              y3="2.81873417"
                              z3="0.58976403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54784498"
                              y3="0.51288032"
                              z3="-1.11184981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5296,1.3404,.196;2.6242,1.9052,-1.7522;1.4049,2.4591,-1.824;.7099,2.1414,-.6593;2.7401,1.2198,-.5511;1.0404,3.1101,-2.613;3.4354,2.0001,-2.4617;1.1919,.805,1.5291;.0745,.9912,2.0223;2.0237,.1202,2.1813;-.6942,2.3791,-.423;3.8511,.3356,-.2841;3.4792,-1.1475,-.3436;4.3852,-1.7528,-.5109;2.9943,-1.4605,.5926;2.7733,-1.3338,-1.1789;4.6053,.6955,.9958;4.1856,.1932,1.8716;5.6615,.4205,.9198;4.5381,1.7737,1.156;-1.5239,1.0874,-.441;-1.3674,.5196,.4876;-2.5974,1.3189,-.5452;-1.2171,.4544,-1.2945;-1.2694,3.3853,-1.4139;-2.2996,3.6286,-1.1249;-.6921,4.3191,-1.4358;-1.3012,2.9732,-2.4318;-.7852,2.8187,.5898;4.5478,.5129,-1.1118;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.698976649383</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">0.026461716735 0.005077567168 0.052736634980 0.015193033795</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.009805844 -0.005358762 -0.003030550 -0.001688526 -0.000910841 0.000934030 0.001980503 0.003687364 0.004726711 0.005319228 0.006309078 0.007224524 0.007560897 0.010608771 0.012140064 0.013530298 0.016504017 0.018593651 0.021544636 0.026574798 0.032496992 0.033731426 0.034266958 0.042709016 0.043393948 0.047374276 0.050496923 0.052148882 0.054053484 0.056722676 0.060953612 0.064089426 0.065099520 0.074370572 0.075946716 0.080247012 0.090049026 0.094423246 0.096215111 0.096941323 0.102195840 0.105411175 0.110304545 0.113009353 0.117023877 0.148013598 0.155156665 0.163743364 0.168390043 0.173488748 0.198947778 0.206088901 0.210079409 0.231723274 0.243732473 0.280428062 0.298821625 0.389334928 0.452601914 0.456138345 0.476241543 0.535217588 0.603707617 0.659160469 0.697365056 0.751211356 0.753751073 0.819016988 0.847522706 0.924205488 0.947253202 0.995700630 0.998687448 1.008240640 1.013406835 1.014695311 1.032716147 1.038172427 1.058306104 1.074002109 1.136406162 1.190387399 1.213950907 1.478915526</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="1.52958948"
                              y3="1.34509354"
                              z3="0.21000979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.62174082"
                              y3="1.90124729"
                              z3="-1.75634921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.39572106"
                              y3="2.45237469"
                              z3="-1.83109379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70778352"
                              y3="2.13775182"
                              z3="-0.65802416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.73981912"
                              y3="1.23084438"
                              z3="-0.54253281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.99383349"
                              y3="3.09195643"
                              z3="-2.61054142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.45204465"
                              y3="1.97585547"
                              z3="-2.45877575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.20419126"
                              y3="0.80512232"
                              z3="1.5393321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.07648852"
                              y3="0.96707426"
                              z3="2.02004124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01226797"
                              y3="0.16547042"
                              z3="2.17579474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.69942916"
                              y3="2.37666883"
                              z3="-0.42249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8551952"
                              y3="0.34221598"
                              z3="-0.28574776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.48144762"
                              y3="-1.14395925"
                              z3="-0.34385376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.38489279"
                              y3="-1.76002063"
                              z3="-0.47894756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.97527292"
                              y3="-1.45846058"
                              z3="0.58129593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.80209099"
                              y3="-1.33707961"
                              z3="-1.1894188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.61875252"
                              y3="0.69477628"
                              z3="0.99866693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.17126007"
                              y3="0.20960427"
                              z3="1.87540328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.67394009"
                              y3="0.3824345"
                              z3="0.92409654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.59084294"
                              y3="1.78559242"
                              z3="1.16321695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.53227489"
                              y3="1.08577166"
                              z3="-0.45172773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.35903661"
                              y3="0.49231367"
                              z3="0.45503384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.60513259"
                              y3="1.31962323"
                              z3="-0.52696425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.24654964"
                              y3="0.47263112"
                              z3="-1.32354109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26934333"
                              y3="3.39370521"
                              z3="-1.40988088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30069884"
                              y3="3.64458847"
                              z3="-1.12301564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68342716"
                              y3="4.32457871"
                              z3="-1.42769973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.30146713"
                              y3="2.98168718"
                              z3="-2.43216251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.78780151"
                              y3="2.80605836"
                              z3="0.59763734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.5464112"
                              y3="0.52831814"
                              z3="-1.12651499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5296,1.3451,.21;2.6217,1.9012,-1.7563;1.3957,2.4524,-1.8311;.7078,2.1378,-.658;2.7398,1.2308,-.5425;.9938,3.092,-2.6105;3.452,1.9759,-2.4588;1.2042,.8051,1.5393;.0765,.9671,2.02;2.0123,.1655,2.1758;-.6994,2.3767,-.4225;3.8552,.3422,-.2857;3.4814,-1.144,-.3439;4.3849,-1.76,-.4789;2.9753,-1.4585,.5813;2.8021,-1.3371,-1.1894;4.6188,.6948,.9987;4.1713,.2096,1.8754;5.6739,.3824,.9241;4.5908,1.7856,1.1632;-1.5323,1.0858,-.4517;-1.359,.4923,.455;-2.6051,1.3196,-.527;-1.2465,.4726,-1.3235;-1.2693,3.3937,-1.4099;-2.3007,3.6446,-1.123;-.6834,4.3246,-1.4277;-1.3015,2.9817,-2.4322;-.7878,2.8061,.5976;4.5464,.5283,-1.1265;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.700859463633</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">0.016916340932 0.003058838025 0.092585314095 0.021912886468</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.009801537 -0.005356186 -0.002957177 -0.001652415 -0.000879620 0.000961997 0.001951487 0.003644518 0.004726765 0.005552663 0.006296456 0.007553568 0.008435966 0.010667016 0.012183855 0.013543775 0.016817864 0.018947989 0.021527423 0.026562997 0.033041647 0.033959649 0.034236432 0.043037254 0.043835529 0.047964695 0.051002292 0.052863407 0.054261052 0.056518726 0.060943277 0.064325204 0.065054831 0.074164290 0.075732139 0.080178724 0.089978203 0.094435085 0.096222920 0.096729350 0.102210161 0.105443984 0.110464826 0.113034201 0.117014745 0.147936232 0.158959890 0.164017989 0.167996837 0.173508111 0.199005738 0.206953009 0.210167535 0.233782608 0.243668666 0.280256565 0.328346046 0.389381191 0.452149202 0.457258455 0.480271471 0.576957879 0.627884637 0.659971816 0.703311301 0.749541341 0.753356181 0.826711453 0.846871289 0.924130783 0.946191183 0.993652004 0.998375913 1.008994855 1.013366075 1.019643696 1.034141647 1.041879593 1.059769277 1.073719293 1.136862360 1.192816853 1.215024162 1.479164127</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="1.52987523"
                              y3="1.34574016"
                              z3="0.21393909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.61410173"
                              y3="1.88715547"
                              z3="-1.76165747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.38584652"
                              y3="2.43212594"
                              z3="-1.83769369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70525155"
                              y3="2.13275435"
                              z3="-0.6556876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74085915"
                              y3="1.23439855"
                              z3="-0.53671855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.97313229"
                              y3="3.06618154"
                              z3="-2.61772775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.44625629"
                              y3="1.95955531"
                              z3="-2.46257873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.19411478"
                              y3="0.80683054"
                              z3="1.54969827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.09315856"
                              y3="1.00380347"
                              z3="2.0361725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01129498"
                              y3="0.15594543"
                              z3="2.19024814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.7034526"
                              y3="2.37130268"
                              z3="-0.42451394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8580361"
                              y3="0.34866808"
                              z3="-0.27979836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.48642581"
                              y3="-1.13824283"
                              z3="-0.33724899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.38808915"
                              y3="-1.75591986"
                              z3="-0.46837522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.98040909"
                              y3="-1.45544541"
                              z3="0.58550071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.81105817"
                              y3="-1.33374312"
                              z3="-1.18330547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.62588579"
                              y3="0.69775758"
                              z3="1.00259219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.16803507"
                              y3="0.22643383"
                              z3="1.88344848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.67494119"
                              y3="0.36325978"
                              z3="0.9273466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.62189378"
                              y3="1.79008099"
                              z3="1.16302947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.53720326"
                              y3="1.08372096"
                              z3="-0.47393295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.29288902"
                              y3="0.43014034"
                              z3="0.38953189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.62069179"
                              y3="1.32927788"
                              z3="-0.45483145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.31693811"
                              y3="0.52367089"
                              z3="-1.41612641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26643236"
                              y3="3.40017985"
                              z3="-1.40436212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.29661196"
                              y3="3.6564536"
                              z3="-1.11828493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.67500726"
                              y3="4.3278545"
                              z3="-1.4138468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.30116409"
                              y3="2.99855876"
                              z3="-2.43145688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.79549467"
                              y3="2.78737305"
                              z3="0.60046151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54564525"
                              y3="0.5379663"
                              z3="-1.12257471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5299,1.3457,.2139;2.6141,1.8872,-1.7617;1.3858,2.4321,-1.8377;.7053,2.1328,-.6557;2.7409,1.2344,-.5367;.9731,3.0662,-2.6177;3.4463,1.9596,-2.4626;1.1941,.8068,1.5497;.0932,1.0038,2.0362;2.0113,.1559,2.1902;-.7035,2.3713,-.4245;3.858,.3487,-.2798;3.4864,-1.1382,-.3372;4.3881,-1.7559,-.4684;2.9804,-1.4554,.5855;2.8111,-1.3337,-1.1833;4.6259,.6978,1.0026;4.168,.2264,1.8834;5.6749,.3633,.9273;4.6219,1.7901,1.163;-1.5372,1.0837,-.4739;-1.2929,.4301,.3895;-2.6207,1.3293,-.4548;-1.3169,.5237,-1.4161;-1.2664,3.4002,-1.4044;-2.2966,3.6565,-1.1183;-.675,4.3279,-1.4138;-1.3012,2.9986,-2.4315;-.7955,2.7874,.6005;4.5456,.538,-1.1226;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.701731221224</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">0.016198604774 0.003791214877 0.134902647257 0.032545094030</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.005357627 -0.002948648 -0.001721091 -0.000850503 0.000981407 0.002522138 0.004001527 0.004742024 0.005315629 0.006282246 0.007487075 0.008843947 0.010759646 0.011507782 0.013717804 0.014786251 0.017402947 0.019932012 0.021747248 0.026710185 0.033410611 0.034062688 0.035578084 0.043057860 0.044279624 0.048839090 0.051060685 0.052985554 0.055227213 0.057189597 0.060985154 0.064495833 0.065118914 0.075084824 0.076305404 0.080378309 0.090106993 0.094652953 0.096229206 0.097119402 0.102216142 0.105570191 0.110519563 0.113040535 0.117214646 0.147992043 0.161849954 0.168131465 0.170103744 0.175412558 0.199532080 0.207674903 0.212491786 0.238199604 0.249933494 0.280682516 0.355184035 0.392878183 0.456207595 0.481802017 0.487250441 0.582272765 0.681644356 0.702756030 0.746291697 0.774911465 0.829109019 0.845191397 0.922654700 0.948927171 0.965048089 0.996906634 0.998394329 1.009663948 1.021065284 1.028188498 1.036007688 1.056009598 1.075243635 1.136490762 1.184235971 1.216461434 1.477850327 3.362225462</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="1.53839589"
                              y3="1.36525241"
                              z3="0.22918055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.6007057"
                              y3="1.86605794"
                              z3="-1.77299547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.37133014"
                              y3="2.40700209"
                              z3="-1.84888227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70437616"
                              y3="2.1361282"
                              z3="-0.6498982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74430474"
                              y3="1.2424941"
                              z3="-0.5311416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.95781188"
                              y3="3.02838286"
                              z3="-2.63845379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.4206085"
                              y3="1.92799032"
                              z3="-2.48788694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.21218159"
                              y3="0.84163736"
                              z3="1.57275824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.07641042"
                              y3="1.01390388"
                              z3="2.04397058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02892568"
                              y3="0.2206892"
                              z3="2.23019039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70786654"
                              y3="2.36102094"
                              z3="-0.42523902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85794855"
                              y3="0.34789277"
                              z3="-0.28246683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.47307574"
                              y3="-1.13351902"
                              z3="-0.32803762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.37645455"
                              y3="-1.76169675"
                              z3="-0.41857368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.93194226"
                              y3="-1.42240689"
                              z3="0.58710548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.82041924"
                              y3="-1.33514403"
                              z3="-1.1960084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.64019307"
                              y3="0.69286943"
                              z3="0.99219773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.16828039"
                              y3="0.24747367"
                              z3="1.88008083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.6784461"
                              y3="0.32219254"
                              z3="0.91854622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.67343832"
                              y3="1.78904278"
                              z3="1.13705847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.53115533"
                              y3="1.06790982"
                              z3="-0.50719675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.26451517"
                              y3="0.39459294"
                              z3="0.33388461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.61526246"
                              y3="1.29894056"
                              z3="-0.45544564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.32122023"
                              y3="0.5398082"
                              z3="-1.46724382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26383039"
                              y3="3.41870875"
                              z3="-1.38096229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32806415"
                              y3="3.5822442"
                              z3="-1.15494603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.73170706"
                              y3="4.38606191"
                              z3="-1.27894415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.19398693"
                              y3="3.09556333"
                              z3="-2.4402202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80973364"
                              y3="2.74715656"
                              z3="0.61164808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54051834"
                              y3="0.52558851"
                              z3="-1.13083166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5384,1.3653,.2292;2.6007,1.8661,-1.773;1.3713,2.407,-1.8489;.7044,2.1361,-.6499;2.7443,1.2425,-.5311;.9578,3.0284,-2.6385;3.4206,1.928,-2.4879;1.2122,.8416,1.5728;.0764,1.0139,2.044;2.0289,.2207,2.2302;-.7079,2.361,-.4252;3.8579,.3479,-.2825;3.4731,-1.1335,-.328;4.3765,-1.7617,-.4186;2.9319,-1.4224,.5871;2.8204,-1.3351,-1.196;4.6402,.6929,.9922;4.1683,.2475,1.8801;5.6784,.3222,.9185;4.6734,1.789,1.1371;-1.5312,1.0679,-.5072;-1.2645,.3946,.3339;-2.6153,1.2989,-.4554;-1.3212,.5398,-1.4672;-1.2638,3.4187,-1.381;-2.3281,3.5822,-1.1549;-.7317,4.3861,-1.2789;-1.194,3.0956,-2.4402;-.8097,2.7472,.6116;4.5405,.5256,-1.1308;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.702343347714</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">0.026086344008 0.004580320207 0.129334075174 0.046974799429</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.003067736 -0.001741988 -0.000974758 0.000985143 0.002681051 0.003253195 0.004711304 0.005011617 0.005436357 0.006847807 0.007518421 0.008875736 0.010929184 0.011688916 0.014106106 0.016502306 0.018495222 0.020795990 0.022148808 0.026772280 0.033511827 0.034070219 0.035756021 0.043190817 0.044339866 0.048975406 0.051075633 0.053094625 0.055849284 0.057647279 0.060979263 0.064828451 0.067198934 0.075370754 0.077586877 0.080387744 0.090386131 0.094904922 0.096292687 0.097451475 0.102281054 0.105570227 0.110552196 0.113243267 0.117472770 0.148177608 0.162488022 0.168480936 0.175283438 0.176044651 0.199624808 0.207855844 0.214450343 0.242247594 0.260458838 0.283492914 0.363802810 0.396704680 0.456280669 0.482460130 0.527044576 0.589099419 0.685781941 0.725154995 0.747504340 0.780806810 0.837765561 0.922496241 0.938167972 0.965525935 0.984420276 0.998353309 1.002385719 1.010738015 1.027749432 1.044815763 1.053135219 1.070627985 1.130652701 1.179866876 1.188291596 1.480136147 1.564493962 3.437801625</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="1.5619769"
                              y3="1.41329572"
                              z3="0.25431376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.59044951"
                              y3="1.84411632"
                              z3="-1.79131497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.35140954"
                              y3="2.36388293"
                              z3="-1.87907081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70906708"
                              y3="2.14337876"
                              z3="-0.64944344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.76674259"
                              y3="1.28550112"
                              z3="-0.50850573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.92535697"
                              y3="2.95300483"
                              z3="-2.6913295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.40956935"
                              y3="1.91681807"
                              z3="-2.50423654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23577921"
                              y3="0.91781459"
                              z3="1.6060911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.09222459"
                              y3="1.09303557"
                              z3="2.05967132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.05583784"
                              y3="0.31889168"
                              z3="2.28675831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70793625"
                              y3="2.33381831"
                              z3="-0.4260597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.86019027"
                              y3="0.35900372"
                              z3="-0.27324106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.42785906"
                              y3="-1.10913695"
                              z3="-0.32436376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30291316"
                              y3="-1.77246496"
                              z3="-0.40740911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86686856"
                              y3="-1.376263"
                              z3="0.58686928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.77220285"
                              y3="-1.27842619"
                              z3="-1.19336761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65703821"
                              y3="0.67387806"
                              z3="1.00240518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.2031534"
                              y3="0.20407498"
                              z3="1.88270655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.69483878"
                              y3="0.30873394"
                              z3="0.9069323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.68563965"
                              y3="1.76212307"
                              z3="1.17736434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.50121178"
                              y3="1.02041765"
                              z3="-0.58206737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.23223804"
                              y3="0.29959319"
                              z3="0.23029978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58787128"
                              y3="1.21903603"
                              z3="-0.54048193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.25516"
                              y3="0.55377746"
                              z3="-1.57181055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27248895"
                              y3="3.4345918"
                              z3="-1.33369099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.29708177"
                              y3="3.68382831"
                              z3="-1.02561195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.6694494"
                              y3="4.35138884"
                              z3="-1.26807354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.32105041"
                              y3="3.11609362"
                              z3="-2.3947689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81922596"
                              y3="2.6602584"
                              z3="0.63540238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54302168"
                              y3="0.51977271"
                              z3="-1.12271999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.562,1.4133,.2543;2.5904,1.8441,-1.7913;1.3514,2.3639,-1.8791;.7091,2.1434,-.6494;2.7667,1.2855,-.5085;.9254,2.953,-2.6913;3.4096,1.9168,-2.5042;1.2358,.9178,1.6061;.0922,1.093,2.0597;2.0558,.3189,2.2868;-.7079,2.3338,-.4261;3.8602,.359,-.2732;3.4279,-1.1091,-.3244;4.3029,-1.7725,-.4074;2.8669,-1.3763,.5869;2.7722,-1.2784,-1.1934;4.657,.6739,1.0024;4.2032,.2041,1.8827;5.6948,.3087,.9069;4.6856,1.7621,1.1774;-1.5012,1.0204,-.5821;-1.2322,.2996,.2303;-2.5879,1.219,-.5405;-1.2552,.5538,-1.5718;-1.2725,3.4346,-1.3337;-2.2971,3.6838,-1.0256;-.6694,4.3514,-1.2681;-1.3211,3.1161,-2.3948;-.8192,2.6603,.6354;4.543,.5198,-1.1227;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.702574675609</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">0.038583070490 0.006829920424 0.138800735404 0.052771156988</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.002323673 -0.000964992 0.000949161 0.001633844 0.002758581 0.003914548 0.004722545 0.005373138 0.005806754 0.007218091 0.007544511 0.008962298 0.011106485 0.012082694 0.016228027 0.016768876 0.018913880 0.021135908 0.022707363 0.026774587 0.033606953 0.034385587 0.036975444 0.043446581 0.044594664 0.050719797 0.051127409 0.053363441 0.055835453 0.057890638 0.061159215 0.064838041 0.069206553 0.075378389 0.078784189 0.080399183 0.090725958 0.095064607 0.096606970 0.097558254 0.102365771 0.105737200 0.110640148 0.113500579 0.120099765 0.148355560 0.163155535 0.169117249 0.176145220 0.184056474 0.200600930 0.207920476 0.215649119 0.245406165 0.268818845 0.296107566 0.365381162 0.401034979 0.457340406 0.483126806 0.538450811 0.606406396 0.689118106 0.745192822 0.753657551 0.783239055 0.837889383 0.922543210 0.943726161 0.971062380 0.992700772 1.003145400 1.009348286 1.019631180 1.033988504 1.054858291 1.068976986 1.090851571 1.133273466 1.185314973 1.209235074 1.495728668 1.799098019 3.634840851</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="1.546698"
                              y3="1.38363526"
                              z3="0.24420211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.57969188"
                              y3="1.84181297"
                              z3="-1.78528125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.36796259"
                              y3="2.42472677"
                              z3="-1.82483853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72470772"
                              y3="2.19081182"
                              z3="-0.60383725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.71933941"
                              y3="1.20221629"
                              z3="-0.56469428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.93506204"
                              y3="3.02974304"
                              z3="-2.61761189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.35914947"
                              y3="1.80299492"
                              z3="-2.56777738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22451241"
                              y3="0.89487272"
                              z3="1.59458564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.12287745"
                              y3="1.13477107"
                              z3="2.06967786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03291579"
                              y3="0.26855069"
                              z3="2.25061099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70844262"
                              y3="2.33724255"
                              z3="-0.40868481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.83813284"
                              y3="0.32226924"
                              z3="-0.29528887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.43629994"
                              y3="-1.152857"
                              z3="-0.26131825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33488826"
                              y3="-1.80634981"
                              z3="-0.2919418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.87613401"
                              y3="-1.36426582"
                              z3="0.66365074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.79404789"
                              y3="-1.39652813"
                              z3="-1.12909439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.64163027"
                              y3="0.72932548"
                              z3="0.9539674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.17191288"
                              y3="0.33506952"
                              z3="1.88232285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.67979802"
                              y3="0.3540522"
                              z3="0.88144699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.69058481"
                              y3="1.83872018"
                              z3="1.03856361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46921348"
                              y3="1.00444443"
                              z3="-0.65246051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.22780071"
                              y3="0.25346066"
                              z3="0.13989303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55448499"
                              y3="1.17101701"
                              z3="-0.65255194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.16631496"
                              y3="0.57990887"
                              z3="-1.64207086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27022781"
                              y3="3.47196657"
                              z3="-1.28290887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30111075"
                              y3="3.69395737"
                              z3="-0.96843705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.67494671"
                              y3="4.3989599"
                              z3="-1.16884311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.30029966"
                              y3="3.19783753"
                              z3="-2.36576401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.864078"
                              y3="2.61162443"
                              z3="0.67205995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.50899936"
                              y3="0.45984785"
                              z3="-1.16632927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5467,1.3836,.2442;2.5797,1.8418,-1.7853;1.368,2.4247,-1.8248;.7247,2.1908,-.6038;2.7193,1.2022,-.5647;.9351,3.0297,-2.6176;3.3591,1.803,-2.5678;1.2245,.8949,1.5946;.1229,1.1348,2.0697;2.0329,.2686,2.2506;-.7084,2.3372,-.4087;3.8381,.3223,-.2953;3.4363,-1.1529,-.2613;4.3349,-1.8063,-.2919;2.8761,-1.3643,.6637;2.794,-1.3965,-1.1291;4.6416,.7293,.954;4.1719,.3351,1.8823;5.6798,.3541,.8814;4.6906,1.8387,1.0386;-1.4692,1.0044,-.6525;-1.2278,.2535,.1399;-2.5545,1.171,-.6526;-1.1663,.5799,-1.6421;-1.2702,3.472,-1.2829;-2.3011,3.694,-.9684;-.6749,4.399,-1.1688;-1.3003,3.1978,-2.3658;-.8641,2.6116,.6721;4.509,.4598,-1.1663;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.701651187841</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">0.040428640163 0.008113678497 0.061037606471 0.015338698045</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.000998007 0.000957237 0.001645499 0.002550671 0.002798967 0.004173957 0.004899753 0.005382485 0.006092330 0.007416015 0.007768607 0.009188876 0.011109717 0.012206192 0.016809956 0.018647011 0.021129680 0.022784548 0.024941927 0.027974531 0.033678938 0.034995250 0.037919755 0.043982324 0.044896572 0.051140063 0.052859750 0.054287586 0.055939226 0.058739719 0.063106238 0.065090716 0.072345365 0.075823797 0.079971381 0.080677500 0.091191092 0.095240138 0.097626393 0.097845526 0.103521849 0.107276927 0.111811394 0.114046875 0.124346836 0.148476746 0.164811132 0.169459436 0.178949264 0.195940777 0.207932100 0.213357188 0.218283995 0.250042906 0.275948339 0.335450409 0.373790909 0.411125468 0.460872999 0.483587736 0.545444491 0.635472923 0.697386558 0.754130655 0.759103252 0.785327059 0.843025985 0.924181102 0.955194669 0.973251116 0.996974230 1.005613739 1.010271527 1.025257884 1.045792227 1.067434068 1.092210455 1.122934214 1.136135118 1.187254986 1.313432926 1.589793430 2.661111313 5.111134356</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="1.54730453"
                              y3="1.38722866"
                              z3="0.23928993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.568145"
                              y3="1.81192197"
                              z3="-1.8062395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.35086173"
                              y3="2.38226452"
                              z3="-1.85811434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71750145"
                              y3="2.17315177"
                              z3="-0.62520953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.72932223"
                              y3="1.21862648"
                              z3="-0.55186645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.93580996"
                              y3="3.02098135"
                              z3="-2.62927064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.38009289"
                              y3="1.86403253"
                              z3="-2.526872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22552836"
                              y3="0.89608011"
                              z3="1.59201209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11459316"
                              y3="1.12143537"
                              z3="2.06946346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03721584"
                              y3="0.27552729"
                              z3="2.2555312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70794182"
                              y3="2.3318884"
                              z3="-0.42112334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84146263"
                              y3="0.32695352"
                              z3="-0.29003142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.43839473"
                              y3="-1.15004225"
                              z3="-0.25920182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33218519"
                              y3="-1.79710615"
                              z3="-0.30956806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.89095092"
                              y3="-1.37631904"
                              z3="0.66622988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.78663907"
                              y3="-1.39304469"
                              z3="-1.11513906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.64558924"
                              y3="0.72554775"
                              z3="0.9576568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.1807834"
                              y3="0.3191049"
                              z3="1.87305478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.68168559"
                              y3="0.35204807"
                              z3="0.88442616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.68407128"
                              y3="1.82738239"
                              z3="1.05178773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.4747225"
                              y3="1.01401046"
                              z3="-0.64897826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.21400708"
                              y3="0.28167167"
                              z3="0.144721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.56456174"
                              y3="1.18603779"
                              z3="-0.62527313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.20042971"
                              y3="0.57525567"
                              z3="-1.63525418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27146566"
                              y3="3.471185"
                              z3="-1.28324636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30872218"
                              y3="3.6735609"
                              z3="-0.98070944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.6889972"
                              y3="4.40372203"
                              z3="-1.14865183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27882977"
                              y3="3.21127612"
                              z3="-2.36518976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.83960525"
                              y3="2.6174193"
                              z3="0.64790647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.50957108"
                              y3="0.4620367"
                              z3="-1.16089354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5473,1.3872,.2393;2.5681,1.8119,-1.8062;1.3509,2.3823,-1.8581;.7175,2.1732,-.6252;2.7293,1.2186,-.5519;.9358,3.021,-2.6293;3.3801,1.864,-2.5269;1.2255,.8961,1.592;.1146,1.1214,2.0695;2.0372,.2755,2.2555;-.7079,2.3319,-.4211;3.8415,.327,-.29;3.4384,-1.15,-.2592;4.3322,-1.7971,-.3096;2.891,-1.3763,.6662;2.7866,-1.393,-1.1151;4.6456,.7255,.9577;4.1808,.3191,1.8731;5.6817,.352,.8844;4.6841,1.8274,1.0518;-1.4747,1.014,-.649;-1.214,.2817,.1447;-2.5646,1.186,-.6253;-1.2004,.5753,-1.6353;-1.2715,3.4712,-1.2832;-2.3087,3.6736,-.9807;-.689,4.4037,-1.1487;-1.2788,3.2113,-2.3652;-.8396,2.6174,.6479;4.5096,.462,-1.1609;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.703438222329</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">0.029933594210 0.004657167223 0.073685500421 0.022122718594</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.001070287 0.000957553 0.001553386 0.002518824 0.002799731 0.003918534 0.004864875 0.005190953 0.006138618 0.007441400 0.007995998 0.009231746 0.011025064 0.012104507 0.016803498 0.018614909 0.021084352 0.022737740 0.026184014 0.032292548 0.033784014 0.036574602 0.038343496 0.044284633 0.046030534 0.051251683 0.052794373 0.053804522 0.055038647 0.057948692 0.062427318 0.064833881 0.070478471 0.075846657 0.079979333 0.080529768 0.090504378 0.095387912 0.096109435 0.097649015 0.102996366 0.106485820 0.110306924 0.113338812 0.124366195 0.148477458 0.161957088 0.168868903 0.176701947 0.196115699 0.205137728 0.208058401 0.215092778 0.244251430 0.269430663 0.328401066 0.361043962 0.395803425 0.458695542 0.483636396 0.543232555 0.641370732 0.691407522 0.747678939 0.758546925 0.784997951 0.829069274 0.921318204 0.946037996 0.971087591 0.990830291 1.000248640 1.008921639 1.023786435 1.047076126 1.049478846 1.075672940 1.131599120 1.135521358 1.184306912 1.299388806 1.573955354 2.683297748 5.028450668</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="1.55300164"
                              y3="1.41170065"
                              z3="0.25171514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56804696"
                              y3="1.8300885"
                              z3="-1.78990933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.34788971"
                              y3="2.39555139"
                              z3="-1.85507944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71457421"
                              y3="2.18252369"
                              z3="-0.62809164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74136337"
                              y3="1.25215517"
                              z3="-0.52438787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.91213317"
                              y3="2.96943553"
                              z3="-2.67852693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.36330101"
                              y3="1.83308969"
                              z3="-2.53979091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23606762"
                              y3="0.91417597"
                              z3="1.61284145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.09227407"
                              y3="1.09964481"
                              z3="2.08956135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.05333437"
                              y3="0.29104021"
                              z3="2.28578368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.7067505"
                              y3="2.34134923"
                              z3="-0.41803033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8442263"
                              y3="0.34013328"
                              z3="-0.28176665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.42547932"
                              y3="-1.13402951"
                              z3="-0.26402305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30594212"
                              y3="-1.78697125"
                              z3="-0.31754806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85754512"
                              y3="-1.37187363"
                              z3="0.65221788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.77838181"
                              y3="-1.35401881"
                              z3="-1.12586415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65835176"
                              y3="0.71026223"
                              z3="0.96301409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.19602519"
                              y3="0.29550634"
                              z3="1.85832733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.6858756"
                              y3="0.31272183"
                              z3="0.88587142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.70460047"
                              y3="1.80149216"
                              z3="1.0800473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.45560967"
                              y3="1.02651313"
                              z3="-0.6555471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.14032158"
                              y3="0.26414558"
                              z3="0.10774903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55728851"
                              y3="1.18285712"
                              z3="-0.5873948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.20750275"
                              y3="0.63222276"
                              z3="-1.68540682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.28008151"
                              y3="3.45951513"
                              z3="-1.27853215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32539597"
                              y3="3.64963575"
                              z3="-1.00051135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.71394239"
                              y3="4.39132406"
                              z3="-1.1672717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27247478"
                              y3="3.17638275"
                              z3="-2.3353803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.83716751"
                              y3="2.62771788"
                              z3="0.63933722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.5065467"
                              y3="0.46954695"
                              z3="-1.15215649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.553,1.4117,.2517;2.568,1.8301,-1.7899;1.3479,2.3956,-1.8551;.7146,2.1825,-.6281;2.7414,1.2522,-.5244;.9121,2.9694,-2.6785;3.3633,1.8331,-2.5398;1.2361,.9142,1.6128;.0923,1.0996,2.0896;2.0533,.291,2.2858;-.7068,2.3413,-.418;3.8442,.3401,-.2818;3.4255,-1.134,-.264;4.3059,-1.787,-.3175;2.8575,-1.3719,.6522;2.7784,-1.354,-1.1259;4.6584,.7103,.963;4.196,.2955,1.8583;5.6859,.3127,.8859;4.7046,1.8015,1.08;-1.4556,1.0265,-.6555;-1.1403,.2641,.1077;-2.5573,1.1829,-.5874;-1.2075,.6322,-1.6854;-1.2801,3.4595,-1.2785;-2.3254,3.6496,-1.0005;-.7139,4.3913,-1.1673;-1.2725,3.1764,-2.3354;-.8372,2.6277,.6393;4.5065,.4695,-1.1522;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.702982871674</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">0.046551301618 0.007399068640 0.019941144244 0.007374268427</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.001124219 0.000958097 0.001605675 0.002724755 0.002800528 0.004250132 0.004983147 0.005882157 0.006361826 0.007484652 0.008863177 0.009787048 0.011846749 0.014426052 0.016999189 0.018651348 0.021886080 0.022788556 0.025752778 0.033721051 0.034470480 0.037843272 0.040069587 0.044316060 0.048509299 0.051234831 0.052798269 0.053560863 0.055876462 0.058166477 0.062301596 0.064765289 0.073308036 0.075844102 0.079993408 0.081582890 0.090940051 0.095256168 0.097647303 0.097998065 0.103071186 0.106604190 0.110980752 0.116024538 0.124419410 0.148473529 0.164591920 0.168272733 0.180332935 0.194722214 0.204134618 0.208283581 0.214965200 0.243775027 0.267281165 0.329940312 0.386138831 0.394559243 0.459706139 0.483796358 0.543674844 0.644819164 0.696167161 0.748879735 0.758489062 0.789530950 0.826738573 0.920618487 0.944822534 0.970285723 0.998496293 0.999537146 1.008902473 1.024162964 1.044231809 1.050951196 1.075743555 1.131780369 1.134937290 1.190039516 1.298345252 1.607430847 2.679202841 4.942490847</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="1.55500964"
                              y3="1.41349538"
                              z3="0.25622104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56463715"
                              y3="1.81681755"
                              z3="-1.79897213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.34454037"
                              y3="2.38245994"
                              z3="-1.8628241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71913366"
                              y3="2.18937064"
                              z3="-0.62127435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74107966"
                              y3="1.25084775"
                              z3="-0.52623776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.91510463"
                              y3="2.97564866"
                              z3="-2.6689282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.3674403"
                              y3="1.83666958"
                              z3="-2.53642824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23385079"
                              y3="0.91308548"
                              z3="1.60740059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11221522"
                              y3="1.11911714"
                              z3="2.08876914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04683167"
                              y3="0.2854859"
                              z3="2.27177395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70716068"
                              y3="2.33747766"
                              z3="-0.41991602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84234268"
                              y3="0.33813657"
                              z3="-0.28120772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.42258458"
                              y3="-1.13489272"
                              z3="-0.26498289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30706009"
                              y3="-1.78796221"
                              z3="-0.31394856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85881221"
                              y3="-1.36964194"
                              z3="0.6529871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.77721439"
                              y3="-1.35617215"
                              z3="-1.12883035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65817141"
                              y3="0.70889719"
                              z3="0.96409135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.1956702"
                              y3="0.30225755"
                              z3="1.87101769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.68705055"
                              y3="0.31262696"
                              z3="0.88448351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.71334979"
                              y3="1.80582112"
                              z3="1.07499654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.45722544"
                              y3="1.0194984"
                              z3="-0.65985391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.15699327"
                              y3="0.27215787"
                              z3="0.10958222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55297271"
                              y3="1.17792054"
                              z3="-0.60382804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.20290009"
                              y3="0.61335157"
                              z3="-1.67137899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.28052807"
                              y3="3.46284887"
                              z3="-1.27901764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32633363"
                              y3="3.64971699"
                              z3="-0.99648191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.71528003"
                              y3="4.39831783"
                              z3="-1.15062524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27495058"
                              y3="3.19586924"
                              z3="-2.34977415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.84608433"
                              y3="2.61395208"
                              z3="0.64566755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.5067552"
                              y3="0.47065913"
                              z3="-1.15123366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.555,1.4135,.2562;2.5646,1.8168,-1.799;1.3445,2.3825,-1.8628;.7191,2.1894,-.6213;2.7411,1.2508,-.5262;.9151,2.9756,-2.6689;3.3674,1.8367,-2.5364;1.2339,.9131,1.6074;.1122,1.1191,2.0888;2.0468,.2855,2.2718;-.7072,2.3375,-.4199;3.8423,.3381,-.2812;3.4226,-1.1349,-.265;4.3071,-1.788,-.3139;2.8588,-1.3696,.653;2.7772,-1.3562,-1.1288;4.6582,.7089,.9641;4.1957,.3023,1.871;5.6871,.3126,.8845;4.7133,1.8058,1.075;-1.4572,1.0195,-.6599;-1.157,.2722,.1096;-2.553,1.1779,-.6038;-1.2029,.6134,-1.6714;-1.2805,3.4628,-1.279;-2.3263,3.6497,-.9965;-.7153,4.3983,-1.1506;-1.275,3.1959,-2.3498;-.8461,2.614,.6457;4.5068,.4707,-1.1512;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.704016053092</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">0.039341969756 0.005265820262 0.038822769916 0.010634299326</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.001136732 0.000895713 0.001607710 0.002685390 0.002799478 0.004230612 0.004986926 0.005865719 0.006385227 0.007481964 0.008853529 0.009877480 0.011891465 0.014936698 0.017205646 0.018672045 0.021912478 0.022808881 0.025767638 0.033694931 0.034444639 0.037955163 0.041473350 0.044264285 0.049473884 0.051296028 0.052520338 0.053858098 0.056306768 0.057770480 0.062333782 0.064710207 0.073323806 0.075847066 0.079961497 0.082100861 0.091261000 0.095272950 0.096871894 0.098066208 0.103136710 0.106145930 0.110998051 0.114107346 0.124265794 0.148506262 0.164305694 0.167765710 0.178197090 0.194145762 0.204132464 0.208017648 0.214588438 0.244434961 0.267259940 0.330746352 0.391959349 0.398191341 0.461158814 0.483411586 0.543209986 0.634502264 0.696336969 0.749484919 0.758502615 0.797380634 0.836925389 0.921613461 0.941755931 0.966007726 0.992548588 0.998599422 1.008688583 1.023051090 1.043677940 1.047948679 1.075648409 1.127616547 1.135238668 1.198649168 1.284185295 1.547413421 2.528978492 4.435828420</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="1.55426749"
                              y3="1.40375827"
                              z3="0.24595823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.56831163"
                              y3="1.81589452"
                              z3="-1.79892365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.34743743"
                              y3="2.37982052"
                              z3="-1.86297847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71649553"
                              y3="2.17867167"
                              z3="-0.63286136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74060664"
                              y3="1.24043953"
                              z3="-0.53727501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.9149353"
                              y3="2.97243609"
                              z3="-2.6669267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.3732715"
                              y3="1.84513431"
                              z3="-2.5288101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23459026"
                              y3="0.91408927"
                              z3="1.60204961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11419843"
                              y3="1.12813893"
                              z3="2.07928483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04377408"
                              y3="0.28186052"
                              z3="2.26372532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70708259"
                              y3="2.32625275"
                              z3="-0.42536922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84231301"
                              y3="0.3329909"
                              z3="-0.28233637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.42244025"
                              y3="-1.14013939"
                              z3="-0.25169068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30612876"
                              y3="-1.79532873"
                              z3="-0.29710808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86797937"
                              y3="-1.36338187"
                              z3="0.67142096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.77254007"
                              y3="-1.37210355"
                              z3="-1.10860377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66008335"
                              y3="0.71774077"
                              z3="0.9583195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.20158193"
                              y3="0.32304674"
                              z3="1.87624757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.68856012"
                              y3="0.32663297"
                              z3="0.88147099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.7137779"
                              y3="1.81623205"
                              z3="1.05242686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46256542"
                              y3="1.01277559"
                              z3="-0.67086921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.16932536"
                              y3="0.26315576"
                              z3="0.09390187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55450903"
                              y3="1.17628162"
                              z3="-0.61757514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.21498485"
                              y3="0.60728456"
                              z3="-1.68011051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.2805535"
                              y3="3.47192004"
                              z3="-1.26851513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32403378"
                              y3="3.66228016"
                              z3="-0.97822736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.70930604"
                              y3="4.40358225"
                              z3="-1.11180247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.28191529"
                              y3="3.23428017"
                              z3="-2.3541035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.83680298"
                              y3="2.59117311"
                              z3="0.64446254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.50621113"
                              y3="0.45891908"
                              z3="-1.15393469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5543,1.4038,.246;2.5683,1.8159,-1.7989;1.3474,2.3798,-1.863;.7165,2.1787,-.6329;2.7406,1.2404,-.5373;.9149,2.9724,-2.6669;3.3733,1.8451,-2.5288;1.2346,.9141,1.602;.1142,1.1281,2.0793;2.0438,.2819,2.2637;-.7071,2.3263,-.4254;3.8423,.333,-.2823;3.4224,-1.1401,-.2517;4.3061,-1.7953,-.2971;2.868,-1.3634,.6714;2.7725,-1.3721,-1.1086;4.6601,.7177,.9583;4.2016,.323,1.8762;5.6886,.3266,.8815;4.7138,1.8162,1.0524;-1.4626,1.0128,-.6709;-1.1693,.2632,.0939;-2.5545,1.1763,-.6176;-1.215,.6073,-1.6801;-1.2806,3.4719,-1.2685;-2.324,3.6623,-.9782;-.7093,4.4036,-1.1118;-1.2819,3.2343,-2.3541;-.8368,2.5912,.6445;4.5062,.4589,-1.1539;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.704296303485</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">0.020739625215 0.003876897488 0.043247120609 0.015337606767</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.001370574 0.001383345 0.001662244 0.002362494 0.002822581 0.004526285 0.005034662 0.005896908 0.006417592 0.007509476 0.009821721 0.010156090 0.011915939 0.014862201 0.017891985 0.018737260 0.021788094 0.022969105 0.026184032 0.032994628 0.034004815 0.038241272 0.041814977 0.043718822 0.048536987 0.051565332 0.053066322 0.054744112 0.055204984 0.060033054 0.062579728 0.064741520 0.071929979 0.075848029 0.080202781 0.082119626 0.091049611 0.095285309 0.097411757 0.099698029 0.103057358 0.106055701 0.110583116 0.112630654 0.128615560 0.148311671 0.165046459 0.168384101 0.176098907 0.197734410 0.203830380 0.209718017 0.215135283 0.244366304 0.264826804 0.344717923 0.397759379 0.404903586 0.464034913 0.483069620 0.542710526 0.620307762 0.696248084 0.757492856 0.765258037 0.795161283 0.838341548 0.915664095 0.927981161 0.956099660 0.990349811 1.007498928 1.014544219 1.020527641 1.042718295 1.071957503 1.075797735 1.122265455 1.135684875 1.217833974 1.237848771 1.453749678 2.093234650 3.686078003</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="1.55859987"
                              y3="1.41833746"
                              z3="0.25765003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.55335085"
                              y3="1.79289186"
                              z3="-1.80700858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.34260054"
                              y3="2.37591277"
                              z3="-1.85403498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72685693"
                              y3="2.21900441"
                              z3="-0.60283587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.73417708"
                              y3="1.23419665"
                              z3="-0.54260059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.9252971"
                              y3="3.00656839"
                              z3="-2.6291029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.35608933"
                              y3="1.82050944"
                              z3="-2.53707068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.24101961"
                              y3="0.92820099"
                              z3="1.60970193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13616279"
                              y3="1.17138605"
                              z3="2.09549154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04176822"
                              y3="0.28000744"
                              z3="2.25647106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.71005073"
                              y3="2.33250981"
                              z3="-0.41785956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.83505504"
                              y3="0.32778986"
                              z3="-0.28312449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.41396992"
                              y3="-1.14392177"
                              z3="-0.25221427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.30204554"
                              y3="-1.79806426"
                              z3="-0.28569738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85343316"
                              y3="-1.36099018"
                              z3="0.66901726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.77265783"
                              y3="-1.38199471"
                              z3="-1.1188509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65907824"
                              y3="0.71305499"
                              z3="0.95397945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.19731488"
                              y3="0.33762582"
                              z3="1.88040522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.68154038"
                              y3="0.30556065"
                              z3="0.8781764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.7332984"
                              y3="1.81472913"
                              z3="1.03343971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.44260035"
                              y3="1.00662122"
                              z3="-0.68394275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.1488299"
                              y3="0.24802647"
                              z3="0.06557089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.53369126"
                              y3="1.14312692"
                              z3="-0.63833896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.18007331"
                              y3="0.62067363"
                              z3="-1.68878957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.28836636"
                              y3="3.46958668"
                              z3="-1.26779404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.33862009"
                              y3="3.64378287"
                              z3="-0.98936362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.73084271"
                              y3="4.4063178"
                              z3="-1.10219154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27197527"
                              y3="3.23195591"
                              z3="-2.34909851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.86963614"
                              y3="2.59381191"
                              z3="0.64647322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.49879576"
                              y3="0.45662036"
                              z3="-1.15521068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5586,1.4183,.2577;2.5534,1.7929,-1.807;1.3426,2.3759,-1.854;.7269,2.219,-.6028;2.7342,1.2342,-.5426;.9253,3.0066,-2.6291;3.3561,1.8205,-2.5371;1.241,.9282,1.6097;.1362,1.1714,2.0955;2.0418,.28,2.2565;-.7101,2.3325,-.4179;3.8351,.3278,-.2831;3.414,-1.1439,-.2522;4.302,-1.7981,-.2857;2.8534,-1.361,.669;2.7727,-1.382,-1.1189;4.6591,.7131,.954;4.1973,.3376,1.8804;5.6815,.3056,.8782;4.7333,1.8147,1.0334;-1.4426,1.0066,-.6839;-1.1488,.248,.0656;-2.5337,1.1431,-.6383;-1.1801,.6207,-1.6888;-1.2884,3.4696,-1.2678;-2.3386,3.6438,-.9894;-.7308,4.4063,-1.1022;-1.272,3.232,-2.3491;-.8696,2.5938,.6465;4.4988,.4566,-1.1552;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.704517472682</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">0.016993056503 0.003517045078 0.065940980915 0.022125937724</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.002708872 0.001423265 0.001777166 0.002747697 0.002921984 0.004524610 0.005031074 0.006080921 0.006394675 0.007554106 0.009738982 0.010161326 0.011874409 0.014689760 0.017760070 0.018829906 0.021710447 0.022980111 0.025901852 0.033854791 0.034908326 0.039040740 0.043096036 0.044605253 0.049287348 0.051544328 0.053229938 0.055073078 0.059033648 0.061021945 0.063837413 0.065011652 0.073230303 0.075872832 0.080729277 0.081202023 0.091466684 0.095553421 0.098300738 0.098718840 0.103622236 0.108264556 0.110885413 0.115545533 0.127760625 0.148973744 0.165083617 0.168941239 0.175239715 0.195172595 0.208425829 0.209305038 0.215354500 0.245337312 0.260014245 0.310179316 0.394567599 0.405221027 0.455562332 0.488243615 0.549448962 0.616876695 0.696571692 0.719940930 0.759038640 0.796508979 0.843881616 0.883195140 0.923917213 0.948393767 0.982041224 1.000518261 1.009395243 1.017898977 1.031372449 1.054073479 1.079606366 1.084818012 1.135580755 1.166760589 1.229443878 1.411806163 1.982007409 3.472359295</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="1.55758405"
                              y3="1.4088254"
                              z3="0.24467419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.55079153"
                              y3="1.7709388"
                              z3="-1.81923878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.33362743"
                              y3="2.34067826"
                              z3="-1.88093352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72469825"
                              y3="2.20519887"
                              z3="-0.61956802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74331153"
                              y3="1.24413096"
                              z3="-0.53573458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.90936105"
                              y3="2.94062741"
                              z3="-2.6800025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.35935664"
                              y3="1.77976047"
                              z3="-2.55568338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23276309"
                              y3="0.90063807"
                              z3="1.58394611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13932667"
                              y3="1.16063654"
                              z3="2.08399154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02474778"
                              y3="0.24207788"
                              z3="2.22997956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70780894"
                              y3="2.32551027"
                              z3="-0.42224095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84614429"
                              y3="0.33902542"
                              z3="-0.27189048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.43400186"
                              y3="-1.13497478"
                              z3="-0.2385806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.3291076"
                              y3="-1.77994507"
                              z3="-0.26520297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86141591"
                              y3="-1.35539336"
                              z3="0.6786889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.80008176"
                              y3="-1.38219249"
                              z3="-1.11241999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66029075"
                              y3="0.73398742"
                              z3="0.96277087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.18390816"
                              y3="0.37903808"
                              z3="1.88312069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.67645223"
                              y3="0.30713136"
                              z3="0.90444282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.74578293"
                              y3="1.83617262"
                              z3="1.01966005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46366466"
                              y3="1.01938532"
                              z3="-0.70096167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.18345824"
                              y3="0.26377093"
                              z3="0.04078723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55205012"
                              y3="1.17983186"
                              z3="-0.64600432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.22993584"
                              y3="0.62495559"
                              z3="-1.70071133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.28115986"
                              y3="3.48931723"
                              z3="-1.23534484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32983618"
                              y3="3.66149293"
                              z3="-0.9480078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.71412025"
                              y3="4.41267826"
                              z3="-1.0507635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.26780968"
                              y3="3.27607252"
                              z3="-2.3145349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.84618165"
                              y3="2.55641571"
                              z3="0.64861672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51169728"
                              y3="0.46804613"
                              z3="-1.14160771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5576,1.4088,.2447;2.5508,1.7709,-1.8192;1.3336,2.3407,-1.8809;.7247,2.2052,-.6196;2.7433,1.2441,-.5357;.9094,2.9406,-2.68;3.3594,1.7798,-2.5557;1.2328,.9006,1.5839;.1393,1.1606,2.084;2.0247,.2421,2.23;-.7078,2.3255,-.4222;3.8461,.339,-.2719;3.434,-1.135,-.2386;4.3291,-1.7799,-.2652;2.8614,-1.3554,.6787;2.8001,-1.3822,-1.1124;4.6603,.734,.9628;4.1839,.379,1.8831;5.6765,.3071,.9044;4.7458,1.8362,1.0197;-1.4637,1.0194,-.701;-1.1835,.2638,.0408;-2.5521,1.1798,-.646;-1.2299,.625,-1.7007;-1.2812,3.4893,-1.2353;-2.3298,3.6615,-.948;-.7141,4.4127,-1.0508;-1.2678,3.2761,-2.3145;-.8462,2.5564,.6486;4.5117,.468,-1.1416;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.704813266640</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">0.018883562935 0.004357002411 0.041166960388 0.013296110608</array>
               <array dataType="xsd:double" dictRef="g: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="84">-1.220952553 0.001463106 0.001693637 0.002440417 0.002873523 0.004007864 0.004588419 0.005334170 0.006191182 0.006681179 0.008012605 0.010182857 0.010838601 0.012196580 0.016730137 0.018579712 0.019539098 0.021757166 0.023132380 0.028504385 0.034362078 0.035561652 0.040907271 0.044255960 0.045328404 0.050865028 0.051912474 0.053916092 0.055129804 0.059567264 0.062625260 0.065239570 0.070379967 0.076107792 0.076456315 0.082802065 0.085961919 0.091683061 0.097399152 0.099456666 0.100105384 0.103763875 0.110136194 0.111393108 0.126306995 0.130303582 0.150056090 0.166166629 0.171704641 0.175656307 0.197771416 0.209462343 0.215314228 0.218326473 0.255968491 0.281837504 0.341441983 0.416595930 0.453976712 0.468966534 0.516825226 0.594861063 0.617188242 0.721099264 0.759571563 0.781893438 0.802307540 0.879689073 0.924648414 0.928492732 0.962771396 0.986827540 1.006815501 1.017477936 1.026338877 1.054360426 1.079240466 1.081005025 1.149588153 1.163900394 1.260836224 1.430728062 1.768072411 3.143572945</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="1.55386778"
                              y3="1.41157214"
                              z3="0.22004706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.54156127"
                              y3="1.77920973"
                              z3="-1.78022316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.32032574"
                              y3="2.35584239"
                              z3="-1.83976656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.7204415"
                              y3="2.20102484"
                              z3="-0.6444911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74785801"
                              y3="1.25674558"
                              z3="-0.52608807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.89972224"
                              y3="2.94531297"
                              z3="-2.69728971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.36537183"
                              y3="1.77002596"
                              z3="-2.56490633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23115273"
                              y3="0.91490826"
                              z3="1.57306177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13213997"
                              y3="1.16264612"
                              z3="2.09821674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03279788"
                              y3="0.23089548"
                              z3="2.25049991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70568773"
                              y3="2.31973698"
                              z3="-0.42851824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85305912"
                              y3="0.34368206"
                              z3="-0.2718423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.44133134"
                              y3="-1.14586115"
                              z3="-0.24163013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.31658081"
                              y3="-1.77605452"
                              z3="-0.26545232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85063733"
                              y3="-1.3585443"
                              z3="0.66753567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.80978712"
                              y3="-1.38019882"
                              z3="-1.09793317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66078227"
                              y3="0.7527105"
                              z3="0.96909376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.19426428"
                              y3="0.3879999"
                              z3="1.86140203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.66179287"
                              y3="0.30152327"
                              z3="0.90502407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.74790407"
                              y3="1.80171163"
                              z3="1.0165484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.44235938"
                              y3="1.00989177"
                              z3="-0.7007959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.17711984"
                              y3="0.2893844"
                              z3="0.01150881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.5478763"
                              y3="1.17233002"
                              z3="-0.63747731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.23565837"
                              y3="0.64154794"
                              z3="-1.68556593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27837627"
                              y3="3.47615773"
                              z3="-1.23354598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32656203"
                              y3="3.65794665"
                              z3="-0.95349114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.72327696"
                              y3="4.39554915"
                              z3="-1.06707547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.26599197"
                              y3="3.27726953"
                              z3="-2.28269439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.84072764"
                              y3="2.55541625"
                              z3="0.62718647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51068372"
                              y3="0.46345613"
                              z3="-1.14009066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5539,1.4116,.22;2.5416,1.7792,-1.7802;1.3203,2.3558,-1.8398;.7204,2.201,-.6445;2.7479,1.2567,-.5261;.8997,2.9453,-2.6973;3.3654,1.77,-2.5649;1.2312,.9149,1.5731;.1321,1.1626,2.0982;2.0328,.2309,2.2505;-.7057,2.3197,-.4285;3.8531,.3437,-.2718;3.4413,-1.1459,-.2416;4.3166,-1.7761,-.2655;2.8506,-1.3585,.6675;2.8098,-1.3802,-1.0979;4.6608,.7527,.9691;4.1943,.388,1.8614;5.6618,.3015,.905;4.7479,1.8017,1.0165;-1.4424,1.0099,-.7008;-1.1771,.2894,.0115;-2.5479,1.1723,-.6375;-1.2357,.6415,-1.6856;-1.2784,3.4762,-1.2335;-2.3266,3.6579,-.9535;-.7233,4.3955,-1.0671;-1.266,3.2773,-2.2827;-.8407,2.5554,.6272;4.5107,.4635,-1.1401;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.693303302358</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">0.092881763418 0.028154296215 0.015141229224 0.004431992345</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.003930455 0.001495489 0.001874493 0.002439767 0.003764767 0.004019580 0.004875563 0.005990995 0.006552420 0.007298149 0.009552742 0.010593895 0.012049491 0.014873839 0.018479666 0.018944397 0.021650903 0.023021883 0.028484090 0.034009853 0.035551478 0.040346899 0.043625939 0.044270713 0.050161856 0.051524342 0.053853387 0.055104448 0.059456327 0.062300150 0.065197968 0.068688662 0.072669935 0.076124644 0.081423056 0.085852473 0.090429366 0.095840621 0.097903187 0.100092440 0.103729005 0.109316203 0.111317014 0.123664797 0.128678430 0.148762414 0.164904193 0.171594772 0.175571983 0.193449381 0.206312437 0.211141642 0.217255213 0.237060721 0.259914363 0.305139949 0.387554737 0.417465791 0.459743219 0.486342405 0.530829540 0.616853156 0.702721415 0.728653358 0.759944765 0.801084138 0.812060377 0.886369392 0.925211533 0.948080877 0.978494158 1.003825845 1.013102853 1.017482414 1.029407914 1.055268344 1.079306180 1.090055070 1.150505648 1.165183963 1.267542938 1.431835226 1.792428607 3.145607995</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="1.55251961"
                              y3="1.41040549"
                              z3="0.2273045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.54746447"
                              y3="1.78113429"
                              z3="-1.79194492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.3266346"
                              y3="2.35712016"
                              z3="-1.85490779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71784048"
                              y3="2.20024188"
                              z3="-0.6350328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74800534"
                              y3="1.255387"
                              z3="-0.52742637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.90148837"
                              y3="2.94199176"
                              z3="-2.69197533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.35928574"
                              y3="1.7709517"
                              z3="-2.55957029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23194525"
                              y3="0.91248762"
                              z3="1.5775192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13336282"
                              y3="1.16201987"
                              z3="2.09689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02965401"
                              y3="0.23428362"
                              z3="2.24720408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.705973"
                              y3="2.3204464"
                              z3="-0.428965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85056294"
                              y3="0.34247714"
                              z3="-0.27082511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.43826609"
                              y3="-1.14017267"
                              z3="-0.23927311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.32034351"
                              y3="-1.77878889"
                              z3="-0.2651169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85160515"
                              y3="-1.35869295"
                              z3="0.66769361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.80827342"
                              y3="-1.3807718"
                              z3="-1.10093421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66137791"
                              y3="0.7425749"
                              z3="0.96292015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.19057078"
                              y3="0.38617648"
                              z3="1.86797318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.66410934"
                              y3="0.3015356"
                              z3="0.90532527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.74976728"
                              y3="1.81308553"
                              z3="1.01704158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.45099928"
                              y3="1.01935362"
                              z3="-0.70204413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.17256552"
                              y3="0.27920137"
                              z3="0.01966701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54671799"
                              y3="1.17254402"
                              z3="-0.63737332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.23390129"
                              y3="0.63980734"
                              z3="-1.69330838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.28041554"
                              y3="3.47686657"
                              z3="-1.22931189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32740539"
                              y3="3.65774158"
                              z3="-0.95259108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.72118914"
                              y3="4.39857662"
                              z3="-1.06563824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.2661596"
                              y3="3.27533311"
                              z3="-2.29156867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.8407154"
                              y3="2.55627518"
                              z3="0.63079959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51139039"
                              y3="0.46424604"
                              z3="-1.1412838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5525,1.4104,.2273;2.5475,1.7811,-1.7919;1.3266,2.3571,-1.8549;.7178,2.2002,-.635;2.748,1.2554,-.5274;.9015,2.942,-2.692;3.3593,1.771,-2.5596;1.2319,.9125,1.5775;.1334,1.162,2.0969;2.0297,.2343,2.2472;-.706,2.3204,-.429;3.8506,.3425,-.2708;3.4383,-1.1402,-.2393;4.3203,-1.7788,-.2651;2.8516,-1.3587,.6677;2.8083,-1.3808,-1.1009;4.6614,.7426,.9629;4.1906,.3862,1.868;5.6641,.3015,.9053;4.7498,1.8131,1.017;-1.451,1.0194,-.702;-1.1726,.2792,.0197;-2.5467,1.1725,-.6374;-1.2339,.6398,-1.6933;-1.2804,3.4769,-1.2293;-2.3274,3.6577,-.9526;-.7212,4.3986,-1.0656;-1.2662,3.2753,-2.2916;-.8407,2.5563,.6308;4.5114,.4642,-1.1413;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.701352055293</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">0.051904707965 0.014598878022 0.019861091603 0.006392027885</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.003808479 0.001495880 0.001892796 0.002481448 0.003765179 0.004047457 0.004891203 0.006027690 0.006573520 0.007316260 0.009576031 0.010619052 0.012055966 0.014952897 0.018487947 0.019035623 0.021651206 0.023061453 0.028490155 0.034107942 0.035618213 0.041008174 0.043634282 0.044292143 0.050161670 0.051526057 0.053864336 0.055106409 0.059579666 0.062326085 0.065233278 0.068974491 0.072702187 0.076128089 0.081425298 0.086116171 0.091484830 0.096003489 0.097951571 0.100344564 0.103968156 0.109602545 0.111571457 0.125717783 0.128741312 0.148766199 0.164920298 0.171615507 0.175576731 0.194021151 0.206518679 0.211256674 0.217256023 0.238423806 0.261253892 0.306130782 0.389027800 0.419384145 0.460085625 0.485807904 0.530144554 0.625350721 0.715140906 0.743762484 0.764797691 0.799754081 0.829445471 0.884157610 0.925418753 0.951401705 0.976419961 1.001022195 1.012479033 1.022961641 1.033802486 1.054369243 1.079304702 1.088333503 1.149190222 1.174659523 1.284818251 1.438905373 1.768477171 3.154739681</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="1.55342984"
                              y3="1.40950322"
                              z3="0.23973702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.55479444"
                              y3="1.78391099"
                              z3="-1.80757951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.33670889"
                              y3="2.35599254"
                              z3="-1.86798222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72083683"
                              y3="2.19770588"
                              z3="-0.62880334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74486862"
                              y3="1.24934396"
                              z3="-0.53548826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.90196757"
                              y3="2.934133"
                              z3="-2.68119031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.35023844"
                              y3="1.77469641"
                              z3="-2.55294489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23103297"
                              y3="0.90978597"
                              z3="1.5886467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13394487"
                              y3="1.16030258"
                              z3="2.09501576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02456455"
                              y3="0.24361132"
                              z3="2.24299149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70724248"
                              y3="2.32363624"
                              z3="-0.42679276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84576903"
                              y3="0.34109031"
                              z3="-0.27307704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.43374659"
                              y3="-1.13442092"
                              z3="-0.23744471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.32371963"
                              y3="-1.78128898"
                              z3="-0.26132708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85167167"
                              y3="-1.3570081"
                              z3="0.66889739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.80765894"
                              y3="-1.38169764"
                              z3="-1.10855904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66346698"
                              y3="0.73528643"
                              z3="0.95899087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.1836737"
                              y3="0.38794501"
                              z3="1.87864248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.67095751"
                              y3="0.29431454"
                              z3="0.90412276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.75567271"
                              y3="1.82646775"
                              z3="1.01747439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46059425"
                              y3="1.01988682"
                              z3="-0.70469801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.16437491"
                              y3="0.26527938"
                              z3="0.0257894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54800952"
                              y3="1.17234937"
                              z3="-0.63054497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.23135528"
                              y3="0.64110313"
                              z3="-1.71316947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.28291558"
                              y3="3.48322204"
                              z3="-1.23222951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.3300171"
                              y3="3.6575279"
                              z3="-0.94850892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.7166191"
                              y3="4.40790314"
                              z3="-1.06043873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.2690124"
                              y3="3.2713928"
                              z3="-2.30665609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.84149641"
                              y3="2.55675363"
                              z3="0.64166414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51133859"
                              y3="0.46510987"
                              z3="-1.14329072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5534,1.4095,.2397;2.5548,1.7839,-1.8076;1.3367,2.356,-1.868;.7208,2.1977,-.6288;2.7449,1.2493,-.5355;.902,2.9341,-2.6812;3.3502,1.7747,-2.5529;1.231,.9098,1.5886;.1339,1.1603,2.095;2.0246,.2436,2.243;-.7072,2.3236,-.4268;3.8458,.3411,-.2731;3.4337,-1.1344,-.2374;4.3237,-1.7813,-.2613;2.8517,-1.357,.6689;2.8077,-1.3817,-1.1086;4.6635,.7353,.959;4.1837,.3879,1.8786;5.671,.2943,.9041;4.7557,1.8265,1.0175;-1.4606,1.0199,-.7047;-1.1644,.2653,.0258;-2.548,1.1723,-.6305;-1.2314,.6411,-1.7132;-1.2829,3.4832,-1.2322;-2.33,3.6575,-.9485;-.7166,4.4079,-1.0604;-1.269,3.2714,-2.3067;-.8415,2.5568,.6417;4.5113,.4651,-1.1433;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.705294344065</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">0.009581438857 0.002628815816 0.037146961204 0.009218838681</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.004180845 0.001397962 0.001845856 0.002426571 0.003697980 0.004009548 0.004848101 0.005723151 0.006459506 0.007298244 0.009545527 0.010566269 0.012002062 0.014872721 0.017832297 0.018701914 0.021650421 0.022962524 0.028479756 0.034042522 0.035500062 0.040447849 0.043599275 0.044216228 0.049677986 0.050861998 0.052869858 0.055070368 0.058491446 0.062193174 0.063639262 0.065786831 0.072580373 0.075906775 0.081125736 0.084530121 0.090725036 0.096334732 0.097873079 0.100263081 0.103367625 0.109279867 0.111191864 0.119387320 0.128603137 0.146872217 0.165151100 0.170732355 0.173284278 0.192073491 0.202236656 0.207571649 0.215317392 0.217995862 0.255554794 0.300127122 0.373420846 0.394572207 0.459789529 0.486991490 0.519967880 0.534303865 0.689900984 0.724147791 0.753328169 0.800213968 0.812024805 0.851344036 0.925436643 0.949930961 0.976688859 0.993330398 1.002807116 1.017067565 1.030855296 1.041588143 1.071767773 1.079927446 1.121715569 1.155810484 1.260556686 1.383023493 1.753699948 2.793375584</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="1.55351915"
                              y3="1.41157278"
                              z3="0.24468837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.553352"
                              y3="1.78283396"
                              z3="-1.8054123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.33425223"
                              y3="2.34910576"
                              z3="-1.86918294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72159909"
                              y3="2.20024648"
                              z3="-0.62317763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74614422"
                              y3="1.25461146"
                              z3="-0.52990987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.89431494"
                              y3="2.92467413"
                              z3="-2.68230154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.35143546"
                              y3="1.77150795"
                              z3="-2.55159045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22841172"
                              y3="0.91260307"
                              z3="1.5939934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13133509"
                              y3="1.15971048"
                              z3="2.09772062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02154673"
                              y3="0.25400246"
                              z3="2.25200667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70729792"
                              y3="2.32423412"
                              z3="-0.42495203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8460052"
                              y3="0.3420422"
                              z3="-0.27250364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.42980838"
                              y3="-1.13233104"
                              z3="-0.24130833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.32148341"
                              y3="-1.78055271"
                              z3="-0.2495075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.83645376"
                              y3="-1.35205037"
                              z3="0.66014747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.81541789"
                              y3="-1.38040431"
                              z3="-1.12219948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66411357"
                              y3="0.73046941"
                              z3="0.96019824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.17068072"
                              y3="0.39998496"
                              z3="1.88456556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.666842"
                              y3="0.27432453"
                              z3="0.91207668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.78524644"
                              y3="1.82784673"
                              z3="1.00410215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.4553545"
                              y3="1.02070691"
                              z3="-0.70789173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.12722795"
                              y3="0.24220766"
                              z3="0.00380547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54799171"
                              y3="1.16349875"
                              z3="-0.60535701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.24310465"
                              y3="0.66283176"
                              z3="-1.73358627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.28476725"
                              y3="3.48232536"
                              z3="-1.23310179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.33165421"
                              y3="3.65487355"
                              z3="-0.94336754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.72031966"
                              y3="4.40953419"
                              z3="-1.06037156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27556357"
                              y3="3.27461011"
                              z3="-2.31373899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.84100217"
                              y3="2.56170942"
                              z3="0.6413688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51074696"
                              y3="0.46710883"
                              z3="-1.14396597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5535,1.4116,.2447;2.5534,1.7828,-1.8054;1.3343,2.3491,-1.8692;.7216,2.2002,-.6232;2.7461,1.2546,-.5299;.8943,2.9247,-2.6823;3.3514,1.7715,-2.5516;1.2284,.9126,1.594;.1313,1.1597,2.0977;2.0215,.254,2.252;-.7073,2.3242,-.425;3.846,.342,-.2725;3.4298,-1.1323,-.2413;4.3215,-1.7806,-.2495;2.8365,-1.3521,.6601;2.8154,-1.3804,-1.1222;4.6641,.7305,.9602;4.1707,.4,1.8846;5.6668,.2743,.9121;4.7852,1.8278,1.0041;-1.4554,1.0207,-.7079;-1.1272,.2422,.0038;-2.548,1.1635,-.6054;-1.2431,.6628,-1.7336;-1.2848,3.4823,-1.2331;-2.3317,3.6549,-.9434;-.7203,4.4095,-1.0604;-1.2756,3.2746,-2.3137;-.841,2.5617,.6414;4.5107,.4671,-1.144;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.705739310675</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">0.008954993230 0.002494627133 0.039239391798 0.013296598062</array>
               <array dataType="xsd:double" dictRef="g: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="84">-0.009888868 0.001396812 0.001849647 0.002624762 0.003700401 0.004152652 0.004869843 0.006051178 0.006550580 0.007494791 0.009623340 0.010819111 0.011917661 0.014463604 0.017732644 0.018774568 0.021653812 0.022931661 0.028359237 0.034333333 0.036188116 0.038510527 0.043031473 0.044382890 0.046803123 0.050723329 0.052059649 0.055054075 0.059536874 0.060659964 0.064084794 0.065161516 0.072104430 0.074726992 0.078786623 0.082120588 0.092788713 0.093000510 0.096398599 0.098386079 0.103391096 0.104078622 0.111894608 0.112609367 0.128493616 0.146791790 0.162791492 0.166987105 0.174078452 0.186688740 0.194271200 0.210461384 0.215628175 0.226174152 0.255325148 0.295344485 0.358125369 0.380719452 0.453506790 0.479462896 0.513915037 0.538409891 0.697216724 0.731817329 0.763350480 0.802945248 0.811161985 0.891392159 0.926256189 0.955596387 0.975983185 0.983516327 1.007348979 1.016507732 1.034097576 1.045357117 1.079826646 1.089623711 1.135554694 1.155201119 1.267699647 1.395072044 1.758767577 2.735538891</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="1.55418847"
                              y3="1.40085761"
                              z3="0.2482066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.55510467"
                              y3="1.77491634"
                              z3="-1.81964626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.33838005"
                              y3="2.33513181"
                              z3="-1.87493132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72630968"
                              y3="2.19528588"
                              z3="-0.61243979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.73690741"
                              y3="1.23168041"
                              z3="-0.55152069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.87964887"
                              y3="2.90079445"
                              z3="-2.67075179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.33802203"
                              y3="1.73505185"
                              z3="-2.56428591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22473322"
                              y3="0.91150906"
                              z3="1.60313953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.1102728"
                              y3="1.13558405"
                              z3="2.07941602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01843626"
                              y3="0.25963027"
                              z3="2.25485683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70716317"
                              y3="2.32980831"
                              z3="-0.41629426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84811821"
                              y3="0.34332159"
                              z3="-0.27867778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.4410769"
                              y3="-1.13278049"
                              z3="-0.23884623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33376614"
                              y3="-1.77729882"
                              z3="-0.25387451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.87569315"
                              y3="-1.34832381"
                              z3="0.67005574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.81787965"
                              y3="-1.38450223"
                              z3="-1.10697982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66491779"
                              y3="0.73732333"
                              z3="0.96011337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.18633416"
                              y3="0.39341586"
                              z3="1.88758221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.67376812"
                              y3="0.31299934"
                              z3="0.90891968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.76624882"
                              y3="1.83466275"
                              z3="1.02078006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46973125"
                              y3="1.02859811"
                              z3="-0.71602613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.15840322"
                              y3="0.22855481"
                              z3="-0.00427225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55510047"
                              y3="1.16805219"
                              z3="-0.62499842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.24265455"
                              y3="0.673976"
                              z3="-1.73830835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27502321"
                              y3="3.49638556"
                              z3="-1.22852924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31916613"
                              y3="3.67764194"
                              z3="-0.93172544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.69955755"
                              y3="4.42074793"
                              z3="-1.04004009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27762589"
                              y3="3.29150208"
                              z3="-2.3234236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.85113447"
                              y3="2.56620278"
                              z3="0.65314992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51417888"
                              y3="0.47310962"
                              z3="-1.14940123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5542,1.4009,.2482;2.5551,1.7749,-1.8196;1.3384,2.3351,-1.8749;.7263,2.1953,-.6124;2.7369,1.2317,-.5515;.8796,2.9008,-2.6708;3.338,1.7351,-2.5643;1.2247,.9115,1.6031;.1103,1.1356,2.0794;2.0184,.2596,2.2549;-.7072,2.3298,-.4163;3.8481,.3433,-.2787;3.4411,-1.1328,-.2388;4.3338,-1.7773,-.2539;2.8757,-1.3483,.6701;2.8179,-1.3845,-1.107;4.6649,.7373,.9601;4.1863,.3934,1.8876;5.6738,.313,.9089;4.7662,1.8347,1.0208;-1.4697,1.0286,-.716;-1.1584,.2286,-.0043;-2.5551,1.1681,-.625;-1.2427,.674,-1.7383;-1.275,3.4964,-1.2285;-2.3192,3.6776,-.9317;-.6996,4.4207,-1.04;-1.2776,3.2915,-2.3234;-.8511,2.5662,.6531;4.5142,.4731,-1.1494;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.704896922465</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">0.024912835653 0.006187430856 0.012919320652 0.004432162546</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001448378 0.001823995 0.002535312 0.003666217 0.003952326 0.004859302 0.006024894 0.006474750 0.007450084 0.009434924 0.010881101 0.011836748 0.014677531 0.017738741 0.018536165 0.020883876 0.022520228 0.025030107 0.030141226 0.034457917 0.036241414 0.040676691 0.043685842 0.044446681 0.050187441 0.050846250 0.052790016 0.055113209 0.059783864 0.062426145 0.064515968 0.065499050 0.072686686 0.075698706 0.081303054 0.085011196 0.093548076 0.096449765 0.098381716 0.098559126 0.103865408 0.108931680 0.113613537 0.117100335 0.130085216 0.147447434 0.165938408 0.170391573 0.178096595 0.191842723 0.201920016 0.211847120 0.220121068 0.237678439 0.257321357 0.299699521 0.380187492 0.398881297 0.459240305 0.488550939 0.536037551 0.627924392 0.732201818 0.743682743 0.785946215 0.808692403 0.848325332 0.920317272 0.943098648 0.975137768 0.985880298 1.013646205 1.016863459 1.022305698 1.049639461 1.059919829 1.082554746 1.120279392 1.157026865 1.245916304 1.340129395 1.608038319 1.825139939 2.773092199</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="1.55324628"
                              y3="1.40344244"
                              z3="0.2457782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.55031095"
                              y3="1.76963125"
                              z3="-1.81438364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.3317949"
                              y3="2.33500256"
                              z3="-1.87087798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.72242503"
                              y3="2.19394808"
                              z3="-0.61925862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74102509"
                              y3="1.23988075"
                              z3="-0.54049732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.87755416"
                              y3="2.90143987"
                              z3="-2.67764381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.33792352"
                              y3="1.73873309"
                              z3="-2.56435723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22447663"
                              y3="0.91074507"
                              z3="1.598229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11464757"
                              y3="1.13962908"
                              z3="2.08263429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01886288"
                              y3="0.25817266"
                              z3="2.25920493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.7076344"
                              y3="2.32679281"
                              z3="-0.42043837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.84962156"
                              y3="0.34394228"
                              z3="-0.27496847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.44287045"
                              y3="-1.13225702"
                              z3="-0.23824577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33501166"
                              y3="-1.77726278"
                              z3="-0.24981425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.86377294"
                              y3="-1.3490406"
                              z3="0.66799683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.82310665"
                              y3="-1.38562848"
                              z3="-1.1116849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66562402"
                              y3="0.73958417"
                              z3="0.96026753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.18290667"
                              y3="0.40026426"
                              z3="1.88569563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.67215662"
                              y3="0.30008002"
                              z3="0.90996375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.7726071"
                              y3="1.83334311"
                              z3="1.0146299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46414377"
                              y3="1.02510157"
                              z3="-0.71658124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.15155893"
                              y3="0.23799191"
                              z3="-0.00989234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55301441"
                              y3="1.16818955"
                              z3="-0.6197625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.24732442"
                              y3="0.6776348"
                              z3="-1.74508133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27648194"
                              y3="3.49532581"
                              z3="-1.22612059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.32050058"
                              y3="3.67630126"
                              z3="-0.93158656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.70222837"
                              y3="4.41726231"
                              z3="-1.04341599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27530088"
                              y3="3.29152897"
                              z3="-2.31088453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.84733158"
                              y3="2.56027164"
                              z3="0.64875089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51399993"
                              y3="0.47378815"
                              z3="-1.14640869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5532,1.4034,.2458;2.5503,1.7696,-1.8144;1.3318,2.335,-1.8709;.7224,2.1939,-.6193;2.741,1.2399,-.5405;.8776,2.9014,-2.6776;3.3379,1.7387,-2.5644;1.2245,.9107,1.5982;.1146,1.1396,2.0826;2.0189,.2582,2.2592;-.7076,2.3268,-.4204;3.8496,.3439,-.275;3.4429,-1.1323,-.2382;4.335,-1.7773,-.2498;2.8638,-1.349,.668;2.8231,-1.3856,-1.1117;4.6656,.7396,.9603;4.1829,.4003,1.8857;5.6722,.3001,.91;4.7726,1.8333,1.0146;-1.4641,1.0251,-.7166;-1.1516,.238,-.0099;-2.553,1.1682,-.6198;-1.2473,.6776,-1.7451;-1.2765,3.4953,-1.2261;-2.3205,3.6763,-.9316;-.7022,4.4173,-1.0434;-1.2753,3.2915,-2.3109;-.8473,2.5603,.6488;4.514,.4738,-1.1464;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.705831620572</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">0.006676321312 0.001601546741 0.018569874423 0.006392537394</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001433140 0.001783335 0.002464168 0.003547491 0.003911229 0.004857606 0.006019230 0.006474837 0.007424905 0.009412844 0.010879705 0.011697371 0.014649406 0.017740405 0.018492640 0.020878845 0.022541495 0.025237245 0.029797064 0.034468768 0.036235396 0.040690281 0.043643157 0.044443475 0.050166331 0.050862773 0.052790558 0.055113165 0.059795312 0.062561669 0.063740081 0.065483584 0.072655638 0.075651253 0.081269268 0.085133958 0.092720769 0.095694226 0.098420668 0.098585190 0.103845837 0.108814000 0.113020415 0.118789110 0.130102741 0.147524486 0.165558633 0.170543030 0.178296009 0.188754208 0.202149564 0.211164591 0.214392904 0.237308440 0.257547257 0.297461827 0.379847808 0.397152387 0.459841185 0.489097245 0.531970991 0.627192352 0.705724621 0.739996298 0.767727247 0.800817426 0.823851509 0.919333451 0.944035105 0.972670808 0.980922052 1.000814132 1.015367657 1.018248509 1.046090311 1.052339856 1.081330587 1.118808227 1.155854964 1.246881837 1.340060863 1.583680687 1.826539038 2.768163471</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="1.55196176"
                              y3="1.40302262"
                              z3="0.24458542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.54428363"
                              y3="1.76103217"
                              z3="-1.81381107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.32385789"
                              y3="2.32434786"
                              z3="-1.87453257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71873168"
                              y3="2.18886293"
                              z3="-0.62470007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74359432"
                              y3="1.2458431"
                              z3="-0.53449106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.87204169"
                              y3="2.88590816"
                              z3="-2.68837805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.33373875"
                              y3="1.73529404"
                              z3="-2.56448527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22260836"
                              y3="0.90645328"
                              z3="1.59470891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11618478"
                              y3="1.13912418"
                              z3="2.08279375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01763245"
                              y3="0.25766797"
                              z3="2.26072622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70878564"
                              y3="2.32481942"
                              z3="-0.4219797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85183235"
                              y3="0.34616387"
                              z3="-0.27154312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.44688716"
                              y3="-1.13084687"
                              z3="-0.23622853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.34124121"
                              y3="-1.77421982"
                              z3="-0.23979367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85501963"
                              y3="-1.34871223"
                              z3="0.66552668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.83466647"
                              y3="-1.38562061"
                              z3="-1.11621417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.6670695"
                              y3="0.74311913"
                              z3="0.96168296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.17503139"
                              y3="0.41624"
                              z3="1.88737063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.66972199"
                              y3="0.28816872"
                              z3="0.91693621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.78690256"
                              y3="1.83792387"
                              z3="1.00374023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46695109"
                              y3="1.02904323"
                              z3="-0.72247302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.14208619"
                              y3="0.23516586"
                              z3="-0.02846221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55639938"
                              y3="1.17090346"
                              z3="-0.616056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.25837598"
                              y3="0.68977051"
                              z3="-1.75242703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27570733"
                              y3="3.49830937"
                              z3="-1.21772689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31919577"
                              y3="3.68175622"
                              z3="-0.92338464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.69860518"
                              y3="4.41613204"
                              z3="-1.03604004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27415516"
                              y3="3.30101114"
                              z3="-2.30024105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.84097167"
                              y3="2.55142501"
                              z3="0.64837454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.5166512"
                              y3="0.47572996"
                              z3="-1.14223056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.552,1.403,.2446;2.5443,1.761,-1.8138;1.3239,2.3243,-1.8745;.7187,2.1889,-.6247;2.7436,1.2458,-.5345;.872,2.8859,-2.6884;3.3337,1.7353,-2.5645;1.2226,.9065,1.5947;.1162,1.1391,2.0828;2.0176,.2577,2.2607;-.7088,2.3248,-.422;3.8518,.3462,-.2715;3.4469,-1.1308,-.2362;4.3412,-1.7742,-.2398;2.855,-1.3487,.6655;2.8347,-1.3856,-1.1162;4.6671,.7431,.9617;4.175,.4162,1.8874;5.6697,.2882,.9169;4.7869,1.8379,1.0037;-1.467,1.029,-.7225;-1.1421,.2352,-.0285;-2.5564,1.1709,-.6161;-1.2584,.6898,-1.7524;-1.2757,3.4983,-1.2177;-2.3192,3.6818,-.9234;-.6986,4.4161,-1.036;-1.2742,3.301,-2.3002;-.841,2.5514,.6484;4.5167,.4757,-1.1422;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.706091405505</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">0.007966389710 0.001432651842 0.025819678791 0.009218992219</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001388562 0.001651508 0.002443474 0.003476226 0.003882182 0.004860306 0.006010186 0.006453237 0.007434715 0.009308078 0.010858769 0.011697266 0.014572080 0.017169579 0.018240672 0.021077966 0.022299980 0.023905809 0.028433724 0.034492856 0.036229779 0.041119416 0.043562749 0.044433783 0.050233001 0.050857598 0.053087682 0.055110894 0.059729967 0.062367918 0.063611528 0.065480026 0.072488052 0.075828474 0.081555046 0.085339950 0.093903164 0.097488741 0.098111800 0.100688715 0.104085366 0.110115103 0.115435837 0.118620213 0.129672797 0.147579234 0.165605571 0.170570203 0.178164931 0.190134278 0.202698715 0.210544449 0.219366976 0.237995288 0.256898429 0.299649257 0.376600332 0.396852192 0.460008108 0.488856539 0.522146638 0.635337637 0.709036682 0.738158038 0.762707409 0.799410718 0.819792223 0.923132082 0.944199804 0.963119606 0.977972752 1.004940137 1.015988848 1.019229128 1.040280998 1.051794686 1.081318339 1.123639332 1.155004663 1.268088813 1.352230865 1.582557483 1.856331852 2.764918340</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="1.55209284"
                              y3="1.40234792"
                              z3="0.24414702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.53876066"
                              y3="1.74753212"
                              z3="-1.81771574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.31676263"
                              y3="2.30759672"
                              z3="-1.88098222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71753533"
                              y3="2.18485918"
                              z3="-0.62657563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.74601687"
                              y3="1.24935753"
                              z3="-0.53136827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.86117997"
                              y3="2.86023369"
                              z3="-2.70072485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.32709872"
                              y3="1.71765607"
                              z3="-2.57192028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22085917"
                              y3="0.90423076"
                              z3="1.59351122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11436472"
                              y3="1.13597705"
                              z3="2.08221661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01697938"
                              y3="0.26071761"
                              z3="2.26591788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70929659"
                              y3="2.32130554"
                              z3="-0.42239629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85507285"
                              y3="0.34956874"
                              z3="-0.26845352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.45332885"
                              y3="-1.12853558"
                              z3="-0.23301492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.35046266"
                              y3="-1.76870265"
                              z3="-0.22758754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.85319783"
                              y3="-1.34743745"
                              z3="0.66369694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.85034308"
                              y3="-1.38809083"
                              z3="-1.11885035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66847175"
                              y3="0.74875867"
                              z3="0.9634241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.16632886"
                              y3="0.43525392"
                              z3="1.88877629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.66616742"
                              y3="0.28119701"
                              z3="0.92822625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.79941373"
                              y3="1.84321421"
                              z3="0.99470276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.46977396"
                              y3="1.03042844"
                              z3="-0.73410167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.13718786"
                              y3="0.23102208"
                              z3="-0.05416921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55912683"
                              y3="1.1750517"
                              z3="-0.60913178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.27826169"
                              y3="0.70989031"
                              z3="-1.77824671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.27307911"
                              y3="3.50478665"
                              z3="-1.2052237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31511083"
                              y3="3.69049931"
                              z3="-0.9068566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.69128045"
                              y3="4.41844379"
                              z3="-1.01718185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27394315"
                              y3="3.31900965"
                              z3="-2.28958964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.83876953"
                              y3="2.53793805"
                              z3="0.64974262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.51981801"
                              y3="0.47972837"
                              z3="-1.13902409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5521,1.4023,.2441;2.5388,1.7475,-1.8177;1.3168,2.3076,-1.881;.7175,2.1849,-.6266;2.746,1.2494,-.5314;.8612,2.8602,-2.7007;3.3271,1.7177,-2.5719;1.2209,.9042,1.5935;.1144,1.136,2.0822;2.017,.2607,2.2659;-.7093,2.3213,-.4224;3.8551,.3496,-.2685;3.4533,-1.1285,-.233;4.3505,-1.7687,-.2276;2.8532,-1.3474,.6637;2.8503,-1.3881,-1.1189;4.6685,.7488,.9634;4.1663,.4353,1.8888;5.6662,.2812,.9282;4.7994,1.8432,.9947;-1.4698,1.0304,-.7341;-1.1372,.231,-.0542;-2.5591,1.1751,-.6091;-1.2783,.7099,-1.7782;-1.2731,3.5048,-1.2052;-2.3151,3.6905,-.9069;-.6913,4.4184,-1.0172;-1.2739,3.319,-2.2896;-.8388,2.5379,.6497;4.5198,.4797,-1.139;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.706300545116</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">0.012428085301 0.001938063801 0.039572758362 0.013297975887</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001339580 0.001453812 0.002365823 0.003327424 0.003981105 0.004869457 0.006010227 0.006464055 0.007432439 0.009277143 0.010782127 0.011970527 0.014705829 0.016704929 0.019018765 0.020621644 0.021307500 0.022884160 0.027529490 0.034489635 0.036297585 0.041111903 0.043466772 0.044457974 0.050285909 0.050861030 0.053321256 0.055109213 0.059574932 0.062660182 0.063374990 0.065636420 0.072263396 0.075802066 0.081648799 0.085408678 0.094068528 0.097861335 0.098839074 0.101540851 0.105170434 0.109836423 0.115272135 0.127903866 0.140139884 0.147579570 0.166117026 0.172028739 0.181786078 0.193459592 0.202991252 0.211241322 0.221851293 0.242244125 0.260225297 0.300813018 0.375606123 0.398536749 0.461314930 0.490268944 0.512621820 0.644707004 0.708014605 0.736045686 0.760472250 0.797833189 0.816517657 0.920231103 0.941496868 0.948650104 0.977169806 1.008022401 1.017900546 1.020712881 1.040875348 1.072514367 1.117602278 1.151139011 1.160800081 1.239866527 1.342843597 1.492025358 1.804440236 2.729813465</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="1.55118806"
                              y3="1.39772629"
                              z3="0.241362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.53213852"
                              y3="1.72828525"
                              z3="-1.82444123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.30797516"
                              y3="2.28340152"
                              z3="-1.8904441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71462483"
                              y3="2.17478496"
                              z3="-0.63284067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.7475868"
                              y3="1.24959951"
                              z3="-0.53221679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.84537604"
                              y3="2.82066093"
                              z3="-2.71748257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.31823926"
                              y3="1.69457255"
                              z3="-2.5804883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.21906233"
                              y3="0.89768242"
                              z3="1.58929677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11246049"
                              y3="1.12843861"
                              z3="2.07773647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.01772923"
                              y3="0.26157642"
                              z3="2.26506363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70997349"
                              y3="2.31842223"
                              z3="-0.42184623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.85945863"
                              y3="0.35349877"
                              z3="-0.26541307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.4616703"
                              y3="-1.12540025"
                              z3="-0.22719059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.36060371"
                              y3="-1.76369483"
                              z3="-0.20616374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.84811507"
                              y3="-1.34106422"
                              z3="0.66226364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.87245485"
                              y3="-1.3895419"
                              z3="-1.12109258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66946816"
                              y3="0.75987968"
                              z3="0.96600496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.15243787"
                              y3="0.46952139"
                              z3="1.89233867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.65989029"
                              y3="0.27387592"
                              z3="0.94602492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.81830559"
                              y3="1.85437911"
                              z3="0.97981764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.477074"
                              y3="1.03631554"
                              z3="-0.75014944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.13453252"
                              y3="0.22198212"
                              z3="-0.09212992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.56459344"
                              y3="1.17643186"
                              z3="-0.60758182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.29804111"
                              y3="0.73794843"
                              z3="-1.8016181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26867442"
                              y3="3.51710828"
                              z3="-1.18564223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30903158"
                              y3="3.70501372"
                              z3="-0.88174867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.67965589"
                              y3="4.42425558"
                              z3="-0.98651655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27245454"
                              y3="3.34579551"
                              z3="-2.27221979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.83197324"
                              y3="2.51966169"
                              z3="0.65378523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.52564439"
                              y3="0.48272149"
                              z3="-1.13522068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5512,1.3977,.2414;2.5321,1.7283,-1.8244;1.308,2.2834,-1.8904;.7146,2.1748,-.6328;2.7476,1.2496,-.5322;.8454,2.8207,-2.7175;3.3182,1.6946,-2.5805;1.2191,.8977,1.5893;.1125,1.1284,2.0777;2.0177,.2616,2.2651;-.71,2.3184,-.4218;3.8595,.3535,-.2654;3.4617,-1.1254,-.2272;4.3606,-1.7637,-.2062;2.8481,-1.3411,.6623;2.8725,-1.3895,-1.1211;4.6695,.7599,.966;4.1524,.4695,1.8923;5.6599,.2739,.946;4.8183,1.8544,.9798;-1.4771,1.0363,-.7501;-1.1345,.222,-.0921;-2.5646,1.1764,-.6076;-1.298,.7379,-1.8016;-1.2687,3.5171,-1.1856;-2.309,3.705,-.8817;-.6797,4.4243,-.9865;-1.2725,3.3458,-2.2722;-.832,2.5197,.6538;4.5256,.4827,-1.1352;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.706613365769</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">0.006967690995 0.002030804703 0.057622356675 0.019182429582</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000934758 0.001579943 0.002327362 0.003199022 0.003955002 0.004892132 0.005997248 0.006436233 0.007525595 0.009027060 0.010699798 0.012410453 0.014523242 0.016287891 0.018726010 0.020320768 0.022082425 0.023169561 0.027413291 0.034500932 0.036406888 0.041848276 0.043572149 0.044497030 0.050274781 0.050847965 0.053159790 0.055222711 0.059453371 0.062652378 0.063140962 0.065538844 0.072092950 0.075779278 0.081742694 0.085172155 0.094080110 0.097931537 0.098798467 0.101638680 0.105393953 0.109520918 0.115100303 0.128501774 0.138833011 0.148449537 0.165690094 0.171274545 0.180186423 0.189812835 0.202946669 0.209443619 0.224066533 0.239202575 0.259000428 0.300269196 0.375341450 0.398075549 0.460429825 0.493308925 0.501425982 0.624377972 0.708347371 0.730807576 0.756457127 0.793739461 0.811056186 0.870942192 0.927277567 0.948763809 0.974395602 1.006955522 1.017083454 1.018371949 1.039437065 1.065719519 1.100837668 1.129688038 1.158677819 1.172311979 1.289330088 1.393684392 1.800270000 2.726655608</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="1.55281972"
                              y3="1.39546006"
                              z3="0.23910385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.5210453"
                              y3="1.69623887"
                              z3="-1.83797872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.29416224"
                              y3="2.24488017"
                              z3="-1.90515757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71267096"
                              y3="2.163201"
                              z3="-0.63983867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75011141"
                              y3="1.24932048"
                              z3="-0.53677425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.82524133"
                              y3="2.76926584"
                              z3="-2.73370348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.30056343"
                              y3="1.65119417"
                              z3="-2.60022008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.21944709"
                              y3="0.89698233"
                              z3="1.58836032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10919089"
                              y3="1.11954589"
                              z3="2.07317809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02415376"
                              y3="0.27243033"
                              z3="2.26967054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70997939"
                              y3="2.31453128"
                              z3="-0.42050521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.86600097"
                              y3="0.3603702"
                              z3="-0.26207975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.47558126"
                              y3="-1.12040951"
                              z3="-0.22507324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.37782685"
                              y3="-1.75320575"
                              z3="-0.1773749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.84270149"
                              y3="-1.33493309"
                              z3="0.65013463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.91148981"
                              y3="-1.39358393"
                              z3="-1.1326029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66665333"
                              y3="0.77276603"
                              z3="0.97321223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.13032133"
                              y3="0.51069616"
                              z3="1.89502461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.64532605"
                              y3="0.26631403"
                              z3="0.97856232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.83830985"
                              y3="1.86187477"
                              z3="0.97012979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48694705"
                              y3="1.04538821"
                              z3="-0.77080852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.12818065"
                              y3="0.20748457"
                              z3="-0.14975227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.56903102"
                              y3="1.17861815"
                              z3="-0.60002593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.33325257"
                              y3="0.78261058"
                              z3="-1.83304251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26209684"
                              y3="3.53165569"
                              z3="-1.15934289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.29889076"
                              y3="3.72531982"
                              z3="-0.84608902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.66320392"
                              y3="4.42930311"
                              z3="-0.94676893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27428384"
                              y3="3.38161999"
                              z3="-2.25056969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.82666801"
                              y3="2.49669827"
                              z3="0.65829648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.53734232"
                              y3="0.4922009"
                              z3="-1.12671749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5528,1.3955,.2391;2.521,1.6962,-1.838;1.2942,2.2449,-1.9052;.7127,2.1632,-.6398;2.7501,1.2493,-.5368;.8252,2.7693,-2.7337;3.3006,1.6512,-2.6002;1.2194,.897,1.5884;.1092,1.1195,2.0732;2.0242,.2724,2.2697;-.71,2.3145,-.4205;3.866,.3604,-.2621;3.4756,-1.1204,-.2251;4.3778,-1.7532,-.1774;2.8427,-1.3349,.6501;2.9115,-1.3936,-1.1326;4.6667,.7728,.9732;4.1303,.5107,1.895;5.6453,.2663,.9786;4.8383,1.8619,.9701;-1.4869,1.0454,-.7708;-1.1282,.2075,-.1498;-2.569,1.1786,-.6;-1.3333,.7826,-1.833;-1.2621,3.5317,-1.1593;-2.2989,3.7253,-.8461;-.6632,4.4293,-.9468;-1.2743,3.3816,-2.2506;-.8267,2.4967,.6583;4.5373,.4922,-1.1267;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707068632620</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">0.005800197981 0.001512012760 0.086532225309 0.027667143134</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000976834 0.001570853 0.002333386 0.003179237 0.003934908 0.004901562 0.006081463 0.006602575 0.007566501 0.008974497 0.010632757 0.012603532 0.014407025 0.015661297 0.018516776 0.020229519 0.022090649 0.023072122 0.027236696 0.034680826 0.036462241 0.042328431 0.043854703 0.044578262 0.050689816 0.050851723 0.052703518 0.055245656 0.059003401 0.062618513 0.063789587 0.065735004 0.071853343 0.075826799 0.081913207 0.084432326 0.094592848 0.098250739 0.098780057 0.101096992 0.105359521 0.108352960 0.114585349 0.128262775 0.139292341 0.147542667 0.165060533 0.167806652 0.178307903 0.190672944 0.203041229 0.208600694 0.222058495 0.230699039 0.258690615 0.301228999 0.370226882 0.398614075 0.453442978 0.482581030 0.494970309 0.582203059 0.683109818 0.718085325 0.754873851 0.770209397 0.803689472 0.848218256 0.928221410 0.948851520 0.973960783 1.006506088 1.015545284 1.019355223 1.038999790 1.064047893 1.085556022 1.124200363 1.160035950 1.190589497 1.283864892 1.388938966 1.783030549 2.721142646</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="1.55500767"
                              y3="1.3817617"
                              z3="0.23150474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51396497"
                              y3="1.66207319"
                              z3="-1.85132652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28222143"
                              y3="2.19884458"
                              z3="-1.91839935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71104082"
                              y3="2.14042363"
                              z3="-0.64886224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75363304"
                              y3="1.24164073"
                              z3="-0.54722731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79349292"
                              y3="2.69098332"
                              z3="-2.75763795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.2909795"
                              y3="1.61908506"
                              z3="-2.6083276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22026344"
                              y3="0.88480936"
                              z3="1.58176628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10108276"
                              y3="1.089002"
                              z3="2.05767217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03246669"
                              y3="0.27435059"
                              z3="2.26581265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70934042"
                              y3="2.30768448"
                              z3="-0.41647496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87719964"
                              y3="0.36556494"
                              z3="-0.25997417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.49115993"
                              y3="-1.11569505"
                              z3="-0.21341922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.38737624"
                              y3="-1.74946836"
                              z3="-0.1333705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.8349835"
                              y3="-1.31524742"
                              z3="0.64569339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.95213686"
                              y3="-1.39595523"
                              z3="-1.12922793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66910113"
                              y3="0.79926492"
                              z3="0.97702045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.10293332"
                              y3="0.59722838"
                              z3="1.90522456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.62998507"
                              y3="0.25679283"
                              z3="1.01833002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.88649648"
                              y3="1.88510202"
                              z3="0.93211591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.50903634"
                              y3="1.05693093"
                              z3="-0.80271944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.14447351"
                              y3="0.18842955"
                              z3="-0.23150595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58167117"
                              y3="1.18964356"
                              z3="-0.59416397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.39370554"
                              y3="0.84583993"
                              z3="-1.88280462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24830569"
                              y3="3.55232912"
                              z3="-1.12169632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.28209915"
                              y3="3.74855983"
                              z3="-0.799665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.63677544"
                              y3="4.43740097"
                              z3="-0.88954742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.26710934"
                              y3="3.42393383"
                              z3="-2.21456376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81655146"
                              y3="2.45846986"
                              z3="0.67084507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.55196805"
                              y3="0.49405537"
                              z3="-1.12382413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.555,1.3818,.2315;2.514,1.6621,-1.8513;1.2822,2.1988,-1.9184;.711,2.1404,-.6489;2.7536,1.2416,-.5472;.7935,2.691,-2.7576;3.291,1.6191,-2.6083;1.2203,.8848,1.5818;.1011,1.089,2.0577;2.0325,.2744,2.2658;-.7093,2.3077,-.4165;3.8772,.3656,-.26;3.4912,-1.1157,-.2134;4.3874,-1.7495,-.1334;2.835,-1.3152,.6457;2.9521,-1.396,-1.1292;4.6691,.7993,.977;4.1029,.5972,1.9052;5.63,.2568,1.0183;4.8865,1.8851,.9321;-1.509,1.0569,-.8027;-1.1445,.1884,-.2315;-2.5817,1.1896,-.5942;-1.3937,.8458,-1.8828;-1.2483,3.5523,-1.1217;-2.2821,3.7486,-.7997;-.6368,4.4374,-.8895;-1.2671,3.4239,-2.2146;-.8166,2.4585,.6708;4.552,.4941,-1.1238;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707346846312</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">0.011071954705 0.002310992850 0.066334158172 0.021816316950</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000903170 0.002089120 0.002336872 0.003141782 0.003973685 0.004924130 0.006302256 0.007038968 0.008500074 0.009484391 0.010564958 0.013334933 0.014447632 0.015393244 0.018809032 0.020320127 0.022054175 0.023115167 0.027279203 0.035431019 0.036873590 0.043518255 0.043967581 0.044796784 0.050645508 0.050859839 0.052430586 0.055312816 0.058888365 0.062709168 0.063784878 0.067552378 0.071659579 0.075571243 0.082512678 0.084462273 0.094780870 0.097883336 0.098774008 0.101951069 0.106013883 0.108194398 0.114480578 0.127990657 0.139929247 0.147330106 0.163267981 0.167473759 0.178541778 0.196831850 0.203649966 0.208115021 0.219532759 0.228493532 0.258658101 0.301953869 0.369109384 0.404075009 0.451541310 0.476497549 0.521075724 0.567113732 0.671494036 0.717957841 0.755900456 0.771417518 0.804409513 0.880480081 0.929607921 0.948879380 0.975177409 1.014028286 1.015665226 1.022928739 1.049675601 1.064724028 1.083846455 1.124655412 1.159717047 1.193981125 1.295148043 1.392776928 1.802986802 2.719418213</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="1.55728107"
                              y3="1.39070264"
                              z3="0.23056663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.50254212"
                              y3="1.63129835"
                              z3="-1.86984484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.26821773"
                              y3="2.16336429"
                              z3="-1.93822939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.7087485"
                              y3="2.13502058"
                              z3="-0.65902141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75622401"
                              y3="1.24683238"
                              z3="-0.55037117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.76256849"
                              y3="2.62464916"
                              z3="-2.79136841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.26626541"
                              y3="1.55792842"
                              z3="-2.64242198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22164593"
                              y3="0.90295914"
                              z3="1.58499538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10844157"
                              y3="1.10883248"
                              z3="2.0624115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03519656"
                              y3="0.29444505"
                              z3="2.27375805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.71059814"
                              y3="2.3039907"
                              z3="-0.420812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88143005"
                              y3="0.37678384"
                              z3="-0.25487911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.5053208"
                              y3="-1.10800074"
                              z3="-0.21991922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.40805816"
                              y3="-1.73267085"
                              z3="-0.10749671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.82233715"
                              y3="-1.31279927"
                              z3="0.61888803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.000006"
                              y3="-1.39976801"
                              z3="-1.15684308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65851836"
                              y3="0.80219991"
                              z3="0.99183035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.08118387"
                              y3="0.60530486"
                              z3="1.90133154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.60830542"
                              y3="0.24600057"
                              z3="1.05435053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.88812279"
                              y3="1.87542143"
                              z3="0.95544596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.50931448"
                              y3="1.05835103"
                              z3="-0.82063305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.11709387"
                              y3="0.1782521"
                              z3="-0.28348783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58124294"
                              y3="1.16484388"
                              z3="-0.57314548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.41016959"
                              y3="0.87915137"
                              z3="-1.90389129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24581111"
                              y3="3.57103017"
                              z3="-1.09709577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.27612844"
                              y3="3.76915465"
                              z3="-0.76599268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.62568761"
                              y3="4.44814273"
                              z3="-0.83581061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.27068591"
                              y3="3.47701338"
                              z3="-2.20020427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81003482"
                              y3="2.43919933"
                              z3="0.66883208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56477827"
                              y3="0.51620502"
                              z3="-1.10969489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5573,1.3907,.2306;2.5025,1.6313,-1.8698;1.2682,2.1634,-1.9382;.7087,2.135,-.659;2.7562,1.2468,-.5504;.7626,2.6246,-2.7914;3.2663,1.5579,-2.6424;1.2216,.903,1.585;.1084,1.1088,2.0624;2.0352,.2944,2.2738;-.7106,2.304,-.4208;3.8814,.3768,-.2549;3.5053,-1.108,-.2199;4.4081,-1.7327,-.1075;2.8223,-1.3128,.6189;3,-1.3998,-1.1568;4.6585,.8022,.9918;4.0812,.6053,1.9013;5.6083,.246,1.0544;4.8881,1.8754,.9554;-1.5093,1.0584,-.8206;-1.1171,.1783,-.2835;-2.5812,1.1648,-.5731;-1.4102,.8792,-1.9039;-1.2458,3.571,-1.0971;-2.2761,3.7692,-.766;-.6257,4.4481,-.8358;-1.2707,3.477,-2.2002;-.81,2.4392,.6688;4.5648,.5162,-1.1097;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707421855670</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">0.009437255515 0.002238119836 0.033074637405 0.008896964048</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001260483 0.002177044 0.002543096 0.003165351 0.003980150 0.004922238 0.006351926 0.007315703 0.008228691 0.010522294 0.011757315 0.012749678 0.015057556 0.015389578 0.018873067 0.021451729 0.022920058 0.023092435 0.027538946 0.035613814 0.036549848 0.043480605 0.043919223 0.044798646 0.050707278 0.051025914 0.052409463 0.055224955 0.059414104 0.062553776 0.064607953 0.067629621 0.072581565 0.075713332 0.082226408 0.084586521 0.094819380 0.098047616 0.099539205 0.103074904 0.105882043 0.108483186 0.116876311 0.128108929 0.139540736 0.151586195 0.160211129 0.167625726 0.175960907 0.186982023 0.202612895 0.208386433 0.220048840 0.227061894 0.258544706 0.305786378 0.369090662 0.403261208 0.451382647 0.483346112 0.513295240 0.571875295 0.671033458 0.719206284 0.758329928 0.790308965 0.804209482 0.866728961 0.930497105 0.950391717 0.978452803 1.011925330 1.015906713 1.029541406 1.043646243 1.083836569 1.101677572 1.126212796 1.180024508 1.191124891 1.286413174 1.405060679 1.764348974 2.725752795</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="1.5564135"
                              y3="1.38166832"
                              z3="0.22511606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.5055219"
                              y3="1.63437164"
                              z3="-1.86759084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.27135185"
                              y3="2.16646103"
                              z3="-1.93620497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70859119"
                              y3="2.12803824"
                              z3="-0.66303327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.7550452"
                              y3="1.23961826"
                              z3="-0.55514781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.78361494"
                              y3="2.6577238"
                              z3="-2.76698737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.27234523"
                              y3="1.56139383"
                              z3="-2.63839798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22067107"
                              y3="0.89076632"
                              z3="1.57888435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10477448"
                              y3="1.09424216"
                              z3="2.0548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03318359"
                              y3="0.28519098"
                              z3="2.26890409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70700838"
                              y3="2.30372618"
                              z3="-0.41879376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88351467"
                              y3="0.3740316"
                              z3="-0.25876676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.5083736"
                              y3="-1.11024943"
                              z3="-0.21898221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.41024438"
                              y3="-1.73685747"
                              z3="-0.09393628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.81723535"
                              y3="-1.30745389"
                              z3="0.61629121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00997388"
                              y3="-1.4046243"
                              z3="-1.16001814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65615369"
                              y3="0.80789769"
                              z3="0.98781356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.07072177"
                              y3="0.62332606"
                              z3="1.89721758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.60294935"
                              y3="0.25081638"
                              z3="1.06184791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.8907368"
                              y3="1.8813943"
                              z3="0.93932807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51572526"
                              y3="1.06527506"
                              z3="-0.8098458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.12854173"
                              y3="0.18450742"
                              z3="-0.27613788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58245749"
                              y3="1.18487408"
                              z3="-0.56386211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.43191013"
                              y3="0.88523117"
                              z3="-1.89615872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24385698"
                              y3="3.56112103"
                              z3="-1.10033831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.27524689"
                              y3="3.75637069"
                              z3="-0.77079538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.63000402"
                              y3="4.43986812"
                              z3="-0.85018609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.26520247"
                              y3="3.45754754"
                              z3="-2.19793469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80053692"
                              y3="2.44557051"
                              z3="0.66765959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56749919"
                              y3="0.51199128"
                              z3="-1.1134972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5564,1.3817,.2251;2.5055,1.6344,-1.8676;1.2714,2.1665,-1.9362;.7086,2.128,-.663;2.755,1.2396,-.5551;.7836,2.6577,-2.767;3.2723,1.5614,-2.6384;1.2207,.8908,1.5789;.1048,1.0942,2.0548;2.0332,.2852,2.2689;-.707,2.3037,-.4188;3.8835,.374,-.2588;3.5084,-1.1102,-.219;4.4102,-1.7369,-.0939;2.8172,-1.3075,.6163;3.01,-1.4046,-1.16;4.6562,.8079,.9878;4.0707,.6233,1.8972;5.6029,.2508,1.0618;4.8907,1.8814,.9393;-1.5157,1.0653,-.8098;-1.1285,.1845,-.2761;-2.5825,1.1849,-.5639;-1.4319,.8852,-1.8962;-1.2439,3.5611,-1.1003;-2.2752,3.7564,-.7708;-.63,4.4399,-.8502;-1.2652,3.4575,-2.1979;-.8005,2.4456,.6677;4.5675,.512,-1.1135;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707554812819</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">0.006428289586 0.001712723414 0.028806815762 0.006634497082</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001260321 0.002180581 0.002928646 0.003215050 0.004014917 0.004974369 0.006485346 0.007217024 0.008924889 0.010527138 0.011461281 0.013573829 0.014566306 0.015427437 0.018939375 0.021821927 0.022471219 0.023779497 0.029556665 0.035505896 0.036867971 0.043513421 0.043930418 0.044815932 0.050757883 0.051506982 0.053393178 0.055546995 0.059162625 0.062592139 0.066243234 0.067502459 0.072004277 0.075862634 0.083286287 0.084795166 0.095114510 0.098330208 0.100361409 0.102630607 0.106118434 0.108684984 0.115796884 0.128315074 0.139806763 0.147670094 0.159037888 0.167684165 0.178802715 0.184145585 0.202373111 0.208208659 0.217070907 0.227786598 0.258744973 0.316176116 0.371382128 0.422338954 0.451739999 0.478420841 0.511544004 0.572563098 0.677515703 0.735546273 0.755873599 0.781945470 0.804242960 0.873162143 0.938921463 0.952888551 0.975868659 1.012087511 1.014765912 1.027956198 1.050184096 1.076674766 1.084963704 1.128181985 1.176909626 1.210158395 1.308650740 1.443262095 1.779177162 2.724456438</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="1.55897654"
                              y3="1.38715627"
                              z3="0.23046466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.50504565"
                              y3="1.63569657"
                              z3="-1.86425503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.27000571"
                              y3="2.16585365"
                              z3="-1.93404971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70970025"
                              y3="2.13168398"
                              z3="-0.65725758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75792583"
                              y3="1.24646183"
                              z3="-0.54720494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77513944"
                              y3="2.6435846"
                              z3="-2.77538978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.27191012"
                              y3="1.56236418"
                              z3="-2.63535827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22150118"
                              y3="0.89833052"
                              z3="1.58497881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10405589"
                              y3="1.10380205"
                              z3="2.05575216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02846451"
                              y3="0.28552335"
                              z3="2.27707489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70733507"
                              y3="2.30268246"
                              z3="-0.41714958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88409006"
                              y3="0.37555383"
                              z3="-0.25585147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.50669004"
                              y3="-1.10864052"
                              z3="-0.22339672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.40244225"
                              y3="-1.73118584"
                              z3="-0.12274309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.832968"
                              y3="-1.32025252"
                              z3="0.61355338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99650779"
                              y3="-1.39415077"
                              z3="-1.15210736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65940733"
                              y3="0.80516423"
                              z3="0.98912098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.06653678"
                              y3="0.63227267"
                              z3="1.90053094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.60182743"
                              y3="0.23701078"
                              z3="1.06554143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.90863031"
                              y3="1.87976684"
                              z3="0.93219104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51651029"
                              y3="1.06442595"
                              z3="-0.81170936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.1343591"
                              y3="0.18140538"
                              z3="-0.28000853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.5810441"
                              y3="1.18599745"
                              z3="-0.57185773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.43313415"
                              y3="0.88268457"
                              z3="-1.89429619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24166586"
                              y3="3.55893291"
                              z3="-1.10048123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.27698434"
                              y3="3.74785999"
                              z3="-0.78154729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.63306016"
                              y3="4.43957174"
                              z3="-0.8461562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.25091306"
                              y3="3.45707632"
                              z3="-2.19675665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80594225"
                              y3="2.44241358"
                              z3="0.66946851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56754865"
                              y3="0.51479254"
                              z3="-1.10985325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.559,1.3872,.2305;2.505,1.6357,-1.8643;1.27,2.1659,-1.934;.7097,2.1317,-.6573;2.7579,1.2465,-.5472;.7751,2.6436,-2.7754;3.2719,1.5624,-2.6354;1.2215,.8983,1.585;.1041,1.1038,2.0558;2.0285,.2855,2.2771;-.7073,2.3027,-.4171;3.8841,.3756,-.2559;3.5067,-1.1086,-.2234;4.4024,-1.7312,-.1227;2.833,-1.3203,.6136;2.9965,-1.3942,-1.1521;4.6594,.8052,.9891;4.0665,.6323,1.9005;5.6018,.237,1.0655;4.9086,1.8798,.9322;-1.5165,1.0644,-.8117;-1.1344,.1814,-.28;-2.581,1.186,-.5719;-1.4331,.8827,-1.8943;-1.2417,3.5589,-1.1005;-2.277,3.7479,-.7815;-.6331,4.4396,-.8462;-1.2509,3.4571,-2.1968;-.8059,2.4424,.6695;4.5675,.5148,-1.1099;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707537474455</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">0.007838019252 0.001769771157 0.010335847992 0.002211494611</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001279341 0.002403279 0.003007068 0.003243238 0.004096983 0.005068789 0.006636655 0.007051007 0.010511924 0.010984023 0.013207988 0.013739069 0.015401373 0.016873412 0.020446868 0.021890913 0.023024597 0.024476836 0.029537675 0.035777189 0.036858184 0.043119647 0.043933543 0.044641978 0.050751239 0.051536587 0.053410822 0.055574362 0.059481650 0.062754975 0.067055474 0.067457232 0.071955933 0.075930620 0.083181013 0.085499542 0.095760684 0.098291470 0.100507288 0.102818027 0.105943042 0.109419833 0.116749704 0.128507140 0.142124607 0.150045959 0.160858568 0.167814802 0.180413732 0.186906624 0.204469237 0.207886557 0.215376192 0.227811666 0.258736777 0.317740333 0.373084468 0.430306498 0.454605412 0.492400790 0.523403464 0.570169704 0.677004745 0.743174715 0.751909704 0.803597456 0.836070225 0.923372097 0.939359704 0.956723222 0.972270448 1.012410114 1.014694491 1.035047249 1.066772326 1.080723218 1.099929959 1.128312606 1.181677272 1.215575219 1.312447245 1.442154701 1.775822127 2.723779450</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="1.55826364"
                              y3="1.385045"
                              z3="0.22903373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.50583251"
                              y3="1.63671498"
                              z3="-1.86431648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.27117733"
                              y3="2.1672559"
                              z3="-1.93321764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70944218"
                              y3="2.13048328"
                              z3="-0.65794617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75674705"
                              y3="1.24390483"
                              z3="-0.54975521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77471376"
                              y3="2.64342631"
                              z3="-2.77516193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.27314618"
                              y3="1.56627158"
                              z3="-2.63280345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22151861"
                              y3="0.89693022"
                              z3="1.58328427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10485744"
                              y3="1.10366183"
                              z3="2.05562881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02946389"
                              y3="0.28656498"
                              z3="2.27570924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70751376"
                              y3="2.30255321"
                              z3="-0.41749864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88360028"
                              y3="0.37472379"
                              z3="-0.25694522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.50690263"
                              y3="-1.10929851"
                              z3="-0.2225998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.40602302"
                              y3="-1.73356759"
                              z3="-0.11240725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.82576527"
                              y3="-1.31609691"
                              z3="0.61390331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00076136"
                              y3="-1.39757406"
                              z3="-1.15642771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65920955"
                              y3="0.80595735"
                              z3="0.98823495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.06941436"
                              y3="0.63067459"
                              z3="1.89901822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.60188642"
                              y3="0.24087111"
                              z3="1.06304015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.90440703"
                              y3="1.87922673"
                              z3="0.93442822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51669629"
                              y3="1.06396038"
                              z3="-0.81211811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.13242379"
                              y3="0.18072882"
                              z3="-0.28045046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58281653"
                              y3="1.18581142"
                              z3="-0.56617504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.43538352"
                              y3="0.88298717"
                              z3="-1.89700747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24147473"
                              y3="3.56001457"
                              z3="-1.10058443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.27678404"
                              y3="3.75035348"
                              z3="-0.78203891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.63142923"
                              y3="4.4396592"
                              z3="-0.84511941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.25123538"
                              y3="3.4577291"
                              z3="-2.1969203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.8056925"
                              y3="2.44129212"
                              z3="0.67025566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56674261"
                              y3="0.51357372"
                              z3="-1.11179605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5583,1.385,.229;2.5058,1.6367,-1.8643;1.2712,2.1673,-1.9332;.7094,2.1305,-.6579;2.7567,1.2439,-.5498;.7747,2.6434,-2.7752;3.2731,1.5663,-2.6328;1.2215,.8969,1.5833;.1049,1.1037,2.0556;2.0295,.2866,2.2757;-.7075,2.3026,-.4175;3.8836,.3747,-.2569;3.5069,-1.1093,-.2226;4.406,-1.7336,-.1124;2.8258,-1.3161,.6139;3.0008,-1.3976,-1.1564;4.6592,.806,.9882;4.0694,.6307,1.899;5.6019,.2409,1.063;4.9044,1.8792,.9344;-1.5167,1.064,-.8121;-1.1324,.1807,-.2805;-2.5828,1.1858,-.5662;-1.4354,.883,-1.897;-1.2415,3.56,-1.1006;-2.2768,3.7504,-.782;-.6314,4.4397,-.8451;-1.2512,3.4577,-2.1969;-.8057,2.4413,.6703;4.5667,.5136,-1.1118;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707631765159</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">0.002447712269 0.000598633090 0.011391834812 0.003189667107</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001157302 0.002356341 0.003054686 0.003368177 0.004119865 0.004871913 0.006807844 0.006897535 0.009718164 0.010841509 0.012752234 0.013783348 0.014555639 0.016978420 0.020519103 0.021478429 0.023198571 0.024564228 0.029524119 0.035713777 0.036699565 0.043153443 0.043845095 0.045097071 0.050765648 0.051484536 0.053357078 0.055422719 0.059475633 0.062757270 0.064914779 0.067521543 0.072181938 0.075751599 0.083322347 0.085819532 0.094826340 0.098995496 0.099888229 0.103017628 0.106201845 0.109555665 0.116902646 0.127922363 0.142185476 0.151640786 0.161844873 0.167953974 0.176159716 0.187290546 0.201058014 0.208729478 0.215055586 0.228448614 0.258457853 0.317552178 0.370364975 0.432894582 0.456301684 0.486238499 0.500092146 0.567739908 0.676677224 0.739927746 0.753823867 0.791811028 0.806303496 0.868197504 0.941919258 0.955337421 0.973353860 1.014820476 1.015846615 1.025775586 1.048592366 1.079115985 1.085497954 1.127814581 1.166907005 1.214750314 1.321804118 1.439247321 1.735072230 2.705469895</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="1.55752045"
                              y3="1.38261187"
                              z3="0.22645351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.50719817"
                              y3="1.63842117"
                              z3="-1.86487775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.2720962"
                              y3="2.16770511"
                              z3="-1.93411569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70871006"
                              y3="2.12733987"
                              z3="-0.66065648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75594858"
                              y3="1.24227486"
                              z3="-0.55188303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77564556"
                              y3="2.64285468"
                              z3="-2.77517636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.27462458"
                              y3="1.56672789"
                              z3="-2.63266293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22221923"
                              y3="0.89518387"
                              z3="1.58049108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.10768645"
                              y3="1.10386961"
                              z3="2.05557022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.02981794"
                              y3="0.28587494"
                              z3="2.27173316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70822686"
                              y3="2.30025738"
                              z3="-0.41946806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88351777"
                              y3="0.37468496"
                              z3="-0.25771647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.50667316"
                              y3="-1.10914341"
                              z3="-0.22093781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.40520673"
                              y3="-1.73552919"
                              z3="-0.10261551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.81848655"
                              y3="-1.3100401"
                              z3="0.61330412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00557855"
                              y3="-1.39895249"
                              z3="-1.15820229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65855711"
                              y3="0.80791292"
                              z3="0.98770729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.06611464"
                              y3="0.64043456"
                              z3="1.89753409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.59703568"
                              y3="0.23542991"
                              z3="1.06648994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.91021895"
                              y3="1.87905248"
                              z3="0.93096681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51697996"
                              y3="1.06179732"
                              z3="-0.81167624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.1281871"
                              y3="0.18048388"
                              z3="-0.28313284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58314664"
                              y3="1.17986082"
                              z3="-0.55835484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.43908295"
                              y3="0.88382006"
                              z3="-1.89691084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24170835"
                              y3="3.56080869"
                              z3="-1.09942547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.27813611"
                              y3="3.75063268"
                              z3="-0.782629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.63247818"
                              y3="4.43950466"
                              z3="-0.83372758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24834741"
                              y3="3.46626075"
                              z3="-2.19879641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80519496"
                              y3="2.44111454"
                              z3="0.66686884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.5670575"
                              y3="0.51258429"
                              z3="-1.11290663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5575,1.3826,.2265;2.5072,1.6384,-1.8649;1.2721,2.1677,-1.9341;.7087,2.1273,-.6607;2.7559,1.2423,-.5519;.7756,2.6429,-2.7752;3.2746,1.5667,-2.6327;1.2222,.8952,1.5805;.1077,1.1039,2.0556;2.0298,.2859,2.2717;-.7082,2.3003,-.4195;3.8835,.3747,-.2577;3.5067,-1.1091,-.2209;4.4052,-1.7355,-.1026;2.8185,-1.31,.6133;3.0056,-1.399,-1.1582;4.6586,.8079,.9877;4.0661,.6404,1.8975;5.597,.2354,1.0665;4.9102,1.8791,.931;-1.517,1.0618,-.8117;-1.1282,.1805,-.2831;-2.5831,1.1799,-.5584;-1.4391,.8838,-1.8969;-1.2417,3.5608,-1.0994;-2.2781,3.7506,-.7826;-.6325,4.4395,-.8337;-1.2483,3.4663,-2.1988;-.8052,2.4411,.6669;4.5671,.5126,-1.1129;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707657417763</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">0.004754272201 0.000794692007 0.014603483540 0.004601066954</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001120061 0.002363382 0.003037388 0.003583931 0.003908845 0.004568374 0.005799347 0.007067043 0.009418255 0.010924350 0.012393487 0.012969915 0.015614364 0.015978270 0.020451237 0.022193433 0.023420114 0.026799989 0.030393046 0.035535447 0.039395659 0.042278433 0.044118628 0.045465568 0.050719586 0.051381025 0.053609418 0.056367811 0.059269055 0.061732443 0.062915108 0.067518748 0.074210797 0.075956051 0.084203070 0.085923166 0.095618405 0.098554484 0.100232376 0.103346149 0.107862725 0.113287734 0.117576569 0.127382395 0.142542830 0.150798368 0.160984178 0.167345653 0.174916175 0.187130982 0.198614122 0.209289636 0.214297893 0.232164465 0.259481672 0.315208536 0.372017898 0.431350354 0.455177440 0.483498477 0.499547909 0.565654371 0.678402814 0.717945073 0.750720708 0.788064322 0.806212231 0.868880376 0.942308864 0.955712464 0.976921548 1.014496992 1.016492231 1.046764685 1.058115568 1.085379192 1.096850589 1.129879235 1.161404999 1.286955943 1.341045972 1.442314071 1.726559224 2.703397541</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="1.5580839"
                              y3="1.38221275"
                              z3="0.2242503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.50920235"
                              y3="1.64060712"
                              z3="-1.86556071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.27255189"
                              y3="2.16618286"
                              z3="-1.93600643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70854691"
                              y3="2.1243411"
                              z3="-0.66290901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75694284"
                              y3="1.2437124"
                              z3="-0.5522297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77272119"
                              y3="2.6362287"
                              z3="-2.77864953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.27827742"
                              y3="1.57108443"
                              z3="-2.63083471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22314874"
                              y3="0.89769728"
                              z3="1.57911873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.1088673"
                              y3="1.1070764"
                              z3="2.05431346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03014711"
                              y3="0.29169316"
                              z3="2.27260673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70738144"
                              y3="2.29795655"
                              z3="-0.41926412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88325517"
                              y3="0.37490753"
                              z3="-0.25770398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.50400236"
                              y3="-1.10829337"
                              z3="-0.21981231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.40125721"
                              y3="-1.73572067"
                              z3="-0.09294919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.81024894"
                              y3="-1.30506594"
                              z3="0.6105403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00931326"
                              y3="-1.40086243"
                              z3="-1.16025563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65917535"
                              y3="0.80845823"
                              z3="0.98726536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.06504426"
                              y3="0.65246765"
                              z3="1.89670977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.59099912"
                              y3="0.22980147"
                              z3="1.07033115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.92160431"
                              y3="1.87548935"
                              z3="0.92550847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51866925"
                              y3="1.06096413"
                              z3="-0.814117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.12330392"
                              y3="0.17394299"
                              z3="-0.29612691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.58289814"
                              y3="1.17840139"
                              z3="-0.54924406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.45368643"
                              y3="0.89036176"
                              z3="-1.9031945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24049618"
                              y3="3.56107994"
                              z3="-1.09541964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.2805546"
                              y3="3.74509863"
                              z3="-0.78528108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.6363511"
                              y3="4.43979101"
                              z3="-0.82283665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.23759164"
                              y3="3.46957478"
                              z3="-2.19338603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80104732"
                              y3="2.43348737"
                              z3="0.66956434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56701576"
                              y3="0.51116201"
                              z3="-1.11318061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5581,1.3822,.2243;2.5092,1.6406,-1.8656;1.2726,2.1662,-1.936;.7085,2.1243,-.6629;2.7569,1.2437,-.5522;.7727,2.6362,-2.7786;3.2783,1.5711,-2.6308;1.2231,.8977,1.5791;.1089,1.1071,2.0543;2.0301,.2917,2.2726;-.7074,2.298,-.4193;3.8833,.3749,-.2577;3.504,-1.1083,-.2198;4.4013,-1.7357,-.0929;2.8102,-1.3051,.6105;3.0093,-1.4009,-1.1603;4.6592,.8085,.9873;4.065,.6525,1.8967;5.591,.2298,1.0703;4.9216,1.8755,.9255;-1.5187,1.061,-.8141;-1.1233,.1739,-.2961;-2.5829,1.1784,-.5492;-1.4537,.8904,-1.9032;-1.2405,3.5611,-1.0954;-2.2806,3.7451,-.7853;-.6364,4.4398,-.8228;-1.2376,3.4696,-2.1934;-.801,2.4335,.6696;4.567,.5112,-1.1132;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707686872498</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">0.003856756547 0.000667245863 0.023767301899 0.006494403649</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001121094 0.002619252 0.002861945 0.003629216 0.003640081 0.004277997 0.005438360 0.007035140 0.008609046 0.010924343 0.012298654 0.012995874 0.015639115 0.016829121 0.020803628 0.022371538 0.024573434 0.027443475 0.030800648 0.035457836 0.039369640 0.043424916 0.044336582 0.045903413 0.050641581 0.051318285 0.054355441 0.056474442 0.059520081 0.062548469 0.066082174 0.068249483 0.074181776 0.075944251 0.084082702 0.085953633 0.095318269 0.098384573 0.100260020 0.103354462 0.108773974 0.113256284 0.117403606 0.126968328 0.142477766 0.151042476 0.160969070 0.167172436 0.176533059 0.189684180 0.203374087 0.214133577 0.227986416 0.240789815 0.261192670 0.320087149 0.372981216 0.421904995 0.458607786 0.493972717 0.503984602 0.565504253 0.672621862 0.739590176 0.767235430 0.796193056 0.812641941 0.902111964 0.942488056 0.967882287 0.978221870 1.014547519 1.025387735 1.049319265 1.057656217 1.087737336 1.098359193 1.127574509 1.161495178 1.287478708 1.380420739 1.426247562 1.706493770 2.706424937</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="1.55965483"
                              y3="1.38264345"
                              z3="0.22346164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.50950262"
                              y3="1.64018683"
                              z3="-1.86802988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.2728103"
                              y3="2.16533869"
                              z3="-1.93723686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70913702"
                              y3="2.12306408"
                              z3="-0.66356808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75687284"
                              y3="1.24249736"
                              z3="-0.55490616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77012004"
                              y3="2.62927903"
                              z3="-2.78266808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.27762799"
                              y3="1.56979744"
                              z3="-2.6346448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22521965"
                              y3="0.90018697"
                              z3="1.57933441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.1118338"
                              y3="1.11316897"
                              z3="2.05419831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03001988"
                              y3="0.2961051"
                              z3="2.2748705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70679445"
                              y3="2.29577527"
                              z3="-0.41881295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88390326"
                              y3="0.37469793"
                              z3="-0.25883499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.50412502"
                              y3="-1.10842459"
                              z3="-0.22077131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.40078368"
                              y3="-1.73492126"
                              z3="-0.0836841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.80243673"
                              y3="-1.30379274"
                              z3="0.60356458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.01843596"
                              y3="-1.40400973"
                              z3="-1.16554033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.65597746"
                              y3="0.81049838"
                              z3="0.98671475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.04828767"
                              y3="0.67623496"
                              z3="1.89277887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.57777281"
                              y3="0.21526542"
                              z3="1.08744243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.93596218"
                              y3="1.87376676"
                              z3="0.91166276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51781107"
                              y3="1.05960449"
                              z3="-0.81581867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.11476109"
                              y3="0.17079697"
                              z3="-0.30920049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.57989966"
                              y3="1.17083844"
                              z3="-0.53907403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.46352898"
                              y3="0.89754445"
                              z3="-1.90571774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.23913734"
                              y3="3.56114426"
                              z3="-1.08990736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.28302763"
                              y3="3.7391044"
                              z3="-0.78845157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.64071278"
                              y3="4.43968692"
                              z3="-0.80406449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.22553275"
                              y3="3.47867947"
                              z3="-2.18874034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80015265"
                              y3="2.42846388"
                              z3="0.67019416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56930002"
                              y3="0.510617"
                              z3="-1.11330334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5597,1.3826,.2235;2.5095,1.6402,-1.868;1.2728,2.1653,-1.9372;.7091,2.1231,-.6636;2.7569,1.2425,-.5549;.7701,2.6293,-2.7827;3.2776,1.5698,-2.6346;1.2252,.9002,1.5793;.1118,1.1132,2.0542;2.03,.2961,2.2749;-.7068,2.2958,-.4188;3.8839,.3747,-.2588;3.5041,-1.1084,-.2208;4.4008,-1.7349,-.0837;2.8024,-1.3038,.6036;3.0184,-1.404,-1.1655;4.656,.8105,.9867;4.0483,.6762,1.8928;5.5778,.2153,1.0874;4.936,1.8738,.9117;-1.5178,1.0596,-.8158;-1.1148,.1708,-.3092;-2.5799,1.1708,-.5391;-1.4635,.8975,-1.9057;-1.2391,3.5611,-1.0899;-2.283,3.7391,-.7885;-.6407,4.4397,-.8041;-1.2255,3.4787,-2.1887;-.8002,2.4285,.6702;4.5693,.5106,-1.1133;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707703159834</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">0.004886799973 0.000861936498 0.015099190664 0.004628626937</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.001331644 0.002299063 0.003337063 0.003629468 0.003721591 0.004216690 0.005404338 0.007325018 0.008356075 0.011130944 0.012273689 0.013040723 0.015650547 0.017413560 0.020939403 0.022363353 0.024730541 0.029635162 0.030840960 0.036475290 0.039771922 0.043373013 0.044277126 0.046142588 0.050612062 0.051306152 0.054424764 0.056621736 0.059530690 0.062673144 0.065313507 0.068036320 0.074047937 0.076223993 0.084007538 0.085554341 0.095252415 0.098640918 0.100181129 0.103422597 0.108680878 0.113136029 0.118051748 0.126691467 0.142530725 0.152618364 0.165859296 0.167244036 0.180633919 0.188321434 0.203281392 0.213779544 0.220891521 0.233102528 0.259439805 0.318919974 0.380953641 0.406929770 0.462065523 0.492252148 0.504107834 0.567712356 0.675312807 0.747051860 0.765933042 0.791068084 0.807162106 0.896544814 0.944286502 0.969333532 0.997114065 1.014677659 1.020968318 1.048884543 1.057084550 1.085577601 1.105543072 1.128239830 1.162140181 1.321466243 1.379861527 1.415558884 1.653071855 2.706967056</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="1.56064943"
                              y3="1.38466165"
                              z3="0.22363466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51226673"
                              y3="1.64453315"
                              z3="-1.86667462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.27437379"
                              y3="2.16716093"
                              z3="-1.93765132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70896235"
                              y3="2.12194726"
                              z3="-0.66499135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.7589122"
                              y3="1.24569826"
                              z3="-0.55331026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77373701"
                              y3="2.63259139"
                              z3="-2.78246359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28305987"
                              y3="1.58003141"
                              z3="-2.63068735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22781047"
                              y3="0.90352407"
                              z3="1.58014999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11308961"
                              y3="1.1133826"
                              z3="2.05518163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03551676"
                              y3="0.30242818"
                              z3="2.27584821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.7077384"
                              y3="2.29213095"
                              z3="-0.42108986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88328488"
                              y3="0.37373446"
                              z3="-0.25869133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.49570218"
                              y3="-1.10705218"
                              z3="-0.21728247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.38568449"
                              y3="-1.73879084"
                              z3="-0.07696599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.78973979"
                              y3="-1.29630941"
                              z3="0.60437298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.0107479"
                              y3="-1.39957213"
                              z3="-1.16012221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66055956"
                              y3="0.80970072"
                              z3="0.98421703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.05577808"
                              y3="0.68151274"
                              z3="1.89061547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.57812154"
                              y3="0.21178132"
                              z3="1.08447837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.94760539"
                              y3="1.86964899"
                              z3="0.90611714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51707247"
                              y3="1.05515392"
                              z3="-0.81933762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.108991"
                              y3="0.16716124"
                              z3="-0.31785504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.57743179"
                              y3="1.16060543"
                              z3="-0.53672925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.46777555"
                              y3="0.89653166"
                              z3="-1.90849359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.2402264"
                              y3="3.55891542"
                              z3="-1.08882197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.28533591"
                              y3="3.73408113"
                              z3="-0.79098303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.64463701"
                              y3="4.43718671"
                              z3="-0.79471183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.22245062"
                              y3="3.48309273"
                              z3="-2.18851558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80253422"
                              y3="2.42395494"
                              z3="0.66734181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56701672"
                              y3="0.50441191"
                              z3="-1.11533219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5606,1.3847,.2236;2.5123,1.6445,-1.8667;1.2744,2.1672,-1.9377;.709,2.1219,-.665;2.7589,1.2457,-.5533;.7737,2.6326,-2.7825;3.2831,1.58,-2.6307;1.2278,.9035,1.5801;.1131,1.1134,2.0552;2.0355,.3024,2.2758;-.7077,2.2921,-.4211;3.8833,.3737,-.2587;3.4957,-1.1071,-.2173;4.3857,-1.7388,-.077;2.7897,-1.2963,.6044;3.0107,-1.3996,-1.1601;4.6606,.8097,.9842;4.0558,.6815,1.8906;5.5781,.2118,1.0845;4.9476,1.8696,.9061;-1.5171,1.0552,-.8193;-1.109,.1672,-.3179;-2.5774,1.1606,-.5367;-1.4678,.8965,-1.9085;-1.2402,3.5589,-1.0888;-2.2853,3.7341,-.791;-.6446,4.4372,-.7947;-1.2225,3.4831,-2.1885;-.8025,2.424,.6673;4.567,.5044,-1.1153;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707721666940</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">0.004066782063 0.000741276760 0.018370701506 0.005745292632</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000969680 0.002072757 0.003600815 0.003709656 0.003925567 0.004235146 0.005600624 0.007350553 0.008109445 0.011312890 0.012405151 0.013133626 0.015823067 0.017433515 0.020968428 0.022326799 0.025096529 0.030801332 0.030827120 0.036585625 0.039837846 0.043446094 0.045503802 0.046098610 0.050646855 0.051295636 0.054473958 0.056626591 0.059628235 0.062834745 0.064616799 0.067905937 0.074444214 0.076334873 0.084410775 0.086175856 0.095868187 0.099851340 0.102636216 0.104268228 0.108558665 0.117517879 0.120979233 0.126096357 0.145682938 0.155453499 0.167176248 0.174163745 0.180625263 0.192616826 0.204484323 0.211242361 0.222452549 0.232001018 0.258769687 0.319898442 0.381955709 0.401697776 0.467543028 0.502965814 0.530840738 0.568446424 0.672221573 0.758125912 0.766979703 0.789119825 0.804528673 0.887363604 0.945382060 0.984680527 1.000713238 1.016796102 1.022101926 1.056654026 1.079654421 1.099204066 1.108752717 1.130075275 1.173415693 1.331520232 1.386392755 1.424492496 1.595534195 2.729907964</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="1.56106317"
                              y3="1.38674053"
                              z3="0.22325123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51265678"
                              y3="1.64583628"
                              z3="-1.86766198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.27462646"
                              y3="2.16842534"
                              z3="-1.93865738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.70859148"
                              y3="2.12220426"
                              z3="-0.66640969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75908794"
                              y3="1.24611546"
                              z3="-0.55445047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77522933"
                              y3="2.63642482"
                              z3="-2.78190943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28400864"
                              y3="1.58298964"
                              z3="-2.63260178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.22928769"
                              y3="0.90778456"
                              z3="1.58114872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11468941"
                              y3="1.11743238"
                              z3="2.05617515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.03876952"
                              y3="0.30898767"
                              z3="2.27754083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70832883"
                              y3="2.28992256"
                              z3="-0.42226891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.88199618"
                              y3="0.37240606"
                              z3="-0.25943965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.49269181"
                              y3="-1.10804653"
                              z3="-0.21185532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.38199924"
                              y3="-1.73811257"
                              z3="-0.06237865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.78437223"
                              y3="-1.29234124"
                              z3="0.60627937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.01404625"
                              y3="-1.40889565"
                              z3="-1.15576222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66248724"
                              y3="0.81003392"
                              z3="0.98086576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.05184618"
                              y3="0.69742598"
                              z3="1.88649174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.57257485"
                              y3="0.19802703"
                              z3="1.08912816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.96416565"
                              y3="1.8663849"
                              z3="0.8943507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.51578063"
                              y3="1.05331474"
                              z3="-0.82593773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.09861267"
                              y3="0.16140953"
                              z3="-0.33622574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.57377789"
                              y3="1.15109116"
                              z3="-0.53277079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.47588324"
                              y3="0.90554581"
                              z3="-1.9181546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24271473"
                              y3="3.55925756"
                              z3="-1.08355244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.28944538"
                              y3="3.72788355"
                              z3="-0.78797327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.65234888"
                              y3="4.43809123"
                              z3="-0.78117784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.2206456"
                              y3="3.49183213"
                              z3="-2.18393243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80294563"
                              y3="2.41703116"
                              z3="0.66654557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56471879"
                              y3="0.4986363"
                              z3="-1.11741004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5611,1.3867,.2233;2.5127,1.6458,-1.8677;1.2746,2.1684,-1.9387;.7086,2.1222,-.6664;2.7591,1.2461,-.5545;.7752,2.6364,-2.7819;3.284,1.583,-2.6326;1.2293,.9078,1.5811;.1147,1.1174,2.0562;2.0388,.309,2.2775;-.7083,2.2899,-.4223;3.882,.3724,-.2594;3.4927,-1.108,-.2119;4.382,-1.7381,-.0624;2.7844,-1.2923,.6063;3.014,-1.4089,-1.1558;4.6625,.81,.9809;4.0518,.6974,1.8865;5.5726,.198,1.0891;4.9642,1.8664,.8944;-1.5158,1.0533,-.8259;-1.0986,.1614,-.3362;-2.5738,1.1511,-.5328;-1.4759,.9055,-1.9182;-1.2427,3.5593,-1.0836;-2.2894,3.7279,-.788;-.6523,4.4381,-.7812;-1.2206,3.4918,-2.1839;-.8029,2.417,.6665;4.5647,.4986,-1.1174;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707737531429</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">0.002547145019 0.000623550874 0.018759408810 0.006320611101</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000898316 0.001801576 0.003606150 0.003764615 0.003940483 0.004484948 0.006458521 0.007428085 0.007802242 0.011286285 0.012675098 0.013914947 0.015743736 0.017751278 0.021331775 0.023036640 0.025423423 0.030582217 0.030874037 0.036531180 0.039539758 0.043905464 0.045035287 0.047949991 0.050603507 0.051304673 0.055046382 0.056706052 0.059644561 0.063300556 0.063999900 0.067879760 0.074542789 0.076695145 0.084465226 0.086145145 0.096118329 0.099852315 0.103191961 0.104217863 0.112843968 0.116975827 0.119415681 0.125602984 0.142165158 0.156876017 0.166843309 0.173877384 0.183590424 0.184837778 0.204172240 0.213612655 0.220898214 0.232551321 0.258439045 0.320961078 0.377236076 0.401754743 0.480690286 0.502228933 0.546649999 0.569765778 0.665529532 0.759781210 0.769909320 0.802809975 0.875117307 0.890677722 0.951599141 0.986901368 0.993506831 1.011279021 1.023108037 1.061648095 1.087819747 1.100770016 1.113115732 1.136052722 1.173554535 1.276860766 1.346929911 1.447783089 1.570445710 2.726517573</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="1.5630433"
                              y3="1.39106086"
                              z3="0.22478562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51524656"
                              y3="1.65176727"
                              z3="-1.86708302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.27790789"
                              y3="2.17635625"
                              z3="-1.93704277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71033164"
                              y3="2.1265083"
                              z3="-0.66509314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.76055229"
                              y3="1.24754568"
                              z3="-0.55459354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.77991711"
                              y3="2.64946899"
                              z3="-2.77888971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28726945"
                              y3="1.59430652"
                              z3="-2.63311539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23288006"
                              y3="0.91320413"
                              z3="1.58387155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11868423"
                              y3="1.12183064"
                              z3="2.06038498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04523562"
                              y3="0.3172756"
                              z3="2.27948311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70771644"
                              y3="2.28807239"
                              z3="-0.42308586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87980186"
                              y3="0.36827344"
                              z3="-0.26045153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.48177168"
                              y3="-1.10972192"
                              z3="-0.20655548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.36620363"
                              y3="-1.744003"
                              z3="-0.0471725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.76561282"
                              y3="-1.28524531"
                              z3="0.60761161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00869516"
                              y3="-1.41336206"
                              z3="-1.15290849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66537958"
                              y3="0.80763705"
                              z3="0.97600886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.0561282"
                              y3="0.70500062"
                              z3="1.88332709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.57136509"
                              y3="0.19390129"
                              z3="1.08779809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.97203036"
                              y3="1.86047565"
                              z3="0.8822901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.50871281"
                              y3="1.04861787"
                              z3="-0.83141559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.08492667"
                              y3="0.15685703"
                              z3="-0.34857628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.56422949"
                              y3="1.13574876"
                              z3="-0.5354333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.47070801"
                              y3="0.90812555"
                              z3="-1.92360932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.24733906"
                              y3="3.55616421"
                              z3="-1.08122213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.29458419"
                              y3="3.71937398"
                              z3="-0.78535295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.66229297"
                              y3="4.43613413"
                              z3="-0.7766879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.2251293"
                              y3="3.49244212"
                              z3="-2.18086453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80477545"
                              y3="2.41243164"
                              z3="0.66546042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.56078323"
                              y3="0.48759092"
                              z3="-1.12062115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.563,1.3911,.2248;2.5152,1.6518,-1.8671;1.2779,2.1764,-1.937;.7103,2.1265,-.6651;2.7606,1.2475,-.5546;.7799,2.6495,-2.7789;3.2873,1.5943,-2.6331;1.2329,.9132,1.5839;.1187,1.1218,2.0604;2.0452,.3173,2.2795;-.7077,2.2881,-.4231;3.8798,.3683,-.2605;3.4818,-1.1097,-.2066;4.3662,-1.744,-.0472;2.7656,-1.2852,.6076;3.0087,-1.4134,-1.1529;4.6654,.8076,.976;4.0561,.705,1.8833;5.5714,.1939,1.0878;4.972,1.8605,.8823;-1.5087,1.0486,-.8314;-1.0849,.1569,-.3486;-2.5642,1.1357,-.5354;-1.4707,.9081,-1.9236;-1.2473,3.5562,-1.0812;-2.2946,3.7194,-.7854;-.6623,4.4361,-.7767;-1.2251,3.4924,-2.1809;-.8048,2.4124,.6655;4.5608,.4876,-1.1206;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707754948918</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">0.001827483029 0.000552477905 0.014761544979 0.003795680213</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000865117 0.001627203 0.003539234 0.003751363 0.003996194 0.004434647 0.006281189 0.007529361 0.007823081 0.011207158 0.012325031 0.015306348 0.015547416 0.017779397 0.021696749 0.022942869 0.025401056 0.030684134 0.031572136 0.036516612 0.039146037 0.043793799 0.045175415 0.047132086 0.050792756 0.051247225 0.053823887 0.056657722 0.059709914 0.063082504 0.063959497 0.068223942 0.074477322 0.076695475 0.084474257 0.086016823 0.096081149 0.099876124 0.104120703 0.104680436 0.112930873 0.117789227 0.121718913 0.129740964 0.141326588 0.156986004 0.168949167 0.173745120 0.183074493 0.193464375 0.204411827 0.214911736 0.232115892 0.234865060 0.259964800 0.327281718 0.380088389 0.429037621 0.494022024 0.501863491 0.538553372 0.569543913 0.679518958 0.758985516 0.770411569 0.800993235 0.861165453 0.875594212 0.951177099 0.983259662 1.002910942 1.010394413 1.022190367 1.066591460 1.076422296 1.099642342 1.119425948 1.158445267 1.179342365 1.282526139 1.346938739 1.441201572 1.572056033 2.720597394</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="1.56313722"
                              y3="1.39269842"
                              z3="0.22579799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51572087"
                              y3="1.65505176"
                              z3="-1.86590877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.2797806"
                              y3="2.18297356"
                              z3="-1.93468194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71134064"
                              y3="2.13108406"
                              z3="-0.66275143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.76018531"
                              y3="1.24685224"
                              z3="-0.55443379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.78536548"
                              y3="2.66423054"
                              z3="-2.7730099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28767442"
                              y3="1.59807755"
                              z3="-2.63249342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23286098"
                              y3="0.91502706"
                              z3="1.58557862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.11922457"
                              y3="1.12450354"
                              z3="2.06304615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04552204"
                              y3="0.31739691"
                              z3="2.28079131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70791624"
                              y3="2.28769258"
                              z3="-0.42380303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87840534"
                              y3="0.36570695"
                              z3="-0.26120001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.47698982"
                              y3="-1.11125099"
                              z3="-0.20267262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.35939365"
                              y3="-1.74830977"
                              z3="-0.04165445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.75972503"
                              y3="-1.28178774"
                              z3="0.61252339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="3.00157351"
                              y3="-1.4155459"
                              z3="-1.14696104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.66764642"
                              y3="0.80683148"
                              z3="0.97197066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.06240582"
                              y3="0.70420176"
                              z3="1.88178113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.5746127"
                              y3="0.19471081"
                              z3="1.08156547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.97229084"
                              y3="1.8599686"
                              z3="0.87505813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.50397638"
                              y3="1.04594482"
                              z3="-0.83566854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.07560462"
                              y3="0.15521491"
                              z3="-0.35265805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.5609884"
                              y3="1.129057"
                              z3="-0.53627727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.46506469"
                              y3="0.90566001"
                              z3="-1.92820735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.25006203"
                              y3="3.55508408"
                              z3="-1.08204644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.29713594"
                              y3="3.71691046"
                              z3="-0.78590921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.66489325"
                              y3="4.43575935"
                              z3="-0.77843351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.22877076"
                              y3="3.49034656"
                              z3="-2.18102075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.80798309"
                              y3="2.4078085"
                              z3="0.66638263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.5569655"
                              y3="0.48193947"
                              z3="-1.12345712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5631,1.3927,.2258;2.5157,1.6551,-1.8659;1.2798,2.183,-1.9347;.7113,2.1311,-.6628;2.7602,1.2469,-.5544;.7854,2.6642,-2.773;3.2877,1.5981,-2.6325;1.2329,.915,1.5856;.1192,1.1245,2.063;2.0455,.3174,2.2808;-.7079,2.2877,-.4238;3.8784,.3657,-.2612;3.477,-1.1113,-.2027;4.3594,-1.7483,-.0417;2.7597,-1.2818,.6125;3.0016,-1.4155,-1.147;4.6676,.8068,.972;4.0624,.7042,1.8818;5.5746,.1947,1.0816;4.9723,1.86,.8751;-1.504,1.0459,-.8357;-1.0756,.1552,-.3527;-2.561,1.1291,-.5363;-1.4651,.9057,-1.9282;-1.2501,3.5551,-1.082;-2.2971,3.7169,-.7859;-.6649,4.4358,-.7784;-1.2288,3.4903,-2.181;-.808,2.4078,.6664;4.557,.4819,-1.1235;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707767248844</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">0.003372379240 0.000552493804 0.017994719200 0.005474176635</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000641400 0.001346109 0.003464838 0.003767273 0.003917869 0.004655524 0.006700827 0.007585379 0.007782422 0.011362034 0.011782925 0.015052365 0.016858279 0.018973785 0.022275401 0.023505881 0.025376572 0.030870127 0.033193074 0.036788479 0.042077873 0.043712002 0.044880135 0.048234483 0.050762386 0.051548902 0.053226030 0.057575248 0.059667755 0.062921133 0.064014802 0.068821752 0.074403203 0.076452164 0.085560459 0.086095540 0.096120230 0.099908565 0.103618292 0.106611210 0.112326168 0.117829075 0.128655176 0.131859670 0.145543833 0.157491132 0.169976700 0.176236653 0.186048735 0.196313890 0.204684226 0.216361206 0.229431013 0.239779332 0.259984559 0.317756299 0.380117193 0.428369227 0.493368906 0.508551742 0.523589572 0.570802266 0.681592468 0.758705449 0.780596247 0.797245747 0.837083368 0.879787330 0.973981004 0.983347023 1.005226246 1.008373981 1.032264094 1.068866296 1.074140223 1.105242405 1.118965223 1.159528257 1.241910068 1.300314695 1.387128777 1.482440624 1.567954131 2.731307582</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="1.563054"
                              y3="1.39602014"
                              z3="0.22884612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51631488"
                              y3="1.66172106"
                              z3="-1.86269342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28224029"
                              y3="2.1942033"
                              z3="-1.93010256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71217312"
                              y3="2.13772055"
                              z3="-0.65879723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.7589134"
                              y3="1.24630154"
                              z3="-0.5531622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.78980927"
                              y3="2.68222526"
                              z3="-2.76704095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.2891997"
                              y3="1.60716028"
                              z3="-2.62814066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23396901"
                              y3="0.91957679"
                              z3="1.58913485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.12226722"
                              y3="1.13208579"
                              z3="2.06885887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04658541"
                              y3="0.31865893"
                              z3="2.28185492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70839676"
                              y3="2.28800465"
                              z3="-0.42323635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87525259"
                              y3="0.36209041"
                              z3="-0.26248075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.47048485"
                              y3="-1.11377448"
                              z3="-0.19816588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.35301078"
                              y3="-1.75194927"
                              z3="-0.03410251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.75393882"
                              y3="-1.27875543"
                              z3="0.61915188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.99300898"
                              y3="-1.42201617"
                              z3="-1.14129006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67154286"
                              y3="0.80319564"
                              z3="0.96638093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.07286494"
                              y3="0.69884815"
                              z3="1.87879871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.5799533"
                              y3="0.19188655"
                              z3="1.0704087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.97448732"
                              y3="1.85648209"
                              z3="0.86874874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.49763794"
                              y3="1.04268339"
                              z3="-0.83914961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.06964312"
                              y3="0.15250375"
                              z3="-0.35467658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.55465925"
                              y3="1.12143861"
                              z3="-0.54627375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.4524845"
                              y3="0.90404746"
                              z3="-1.93241559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.2554755"
                              y3="3.55185188"
                              z3="-1.08410514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30308393"
                              y3="3.70974908"
                              z3="-0.78778915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.67294543"
                              y3="4.43527797"
                              z3="-0.78311293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.23444069"
                              y3="3.48473737"
                              z3="-2.18258248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81194987"
                              y3="2.40766216"
                              z3="0.66652691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.55007158"
                              y3="0.47420114"
                              z3="-1.12814597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5631,1.396,.2288;2.5163,1.6617,-1.8627;1.2822,2.1942,-1.9301;.7122,2.1377,-.6588;2.7589,1.2463,-.5532;.7898,2.6822,-2.767;3.2892,1.6072,-2.6281;1.234,.9196,1.5891;.1223,1.1321,2.0689;2.0466,.3187,2.2819;-.7084,2.288,-.4232;3.8753,.3621,-.2625;3.4705,-1.1138,-.1982;4.353,-1.7519,-.0341;2.7539,-1.2788,.6192;2.993,-1.422,-1.1413;4.6715,.8032,.9664;4.0729,.6988,1.8788;5.58,.1919,1.0704;4.9745,1.8565,.8687;-1.4976,1.0427,-.8391;-1.0696,.1525,-.3547;-2.5547,1.1214,-.5463;-1.4525,.904,-1.9324;-1.2555,3.5519,-1.0841;-2.3031,3.7097,-.7878;-.6729,4.4353,-.7831;-1.2344,3.4847,-2.1826;-.8119,2.4077,.6665;4.5501,.4742,-1.1281;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707779170743</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">0.003256991957 0.000538234363 0.018881028164 0.005275580415</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000601418 0.001219790 0.003383253 0.003719675 0.003922927 0.004791832 0.006717833 0.007560179 0.007760315 0.010897876 0.012265098 0.015526602 0.016908797 0.019795946 0.022469339 0.024485340 0.026054447 0.030931650 0.033139169 0.036829035 0.042333397 0.044304895 0.044648593 0.047836125 0.050658530 0.051507050 0.052996471 0.057636275 0.059826317 0.062804326 0.064410559 0.069193459 0.074936446 0.076142546 0.085554441 0.088637505 0.096109374 0.099986635 0.102920036 0.106606420 0.112668855 0.119366644 0.127830650 0.133111791 0.147613775 0.162240517 0.170062788 0.175111404 0.186388831 0.196323884 0.206224798 0.217528159 0.220163301 0.239588651 0.258942811 0.305830096 0.381223608 0.423781292 0.498998039 0.508855341 0.517657908 0.570728191 0.682181248 0.759230451 0.781159239 0.801546962 0.874093076 0.886649447 0.972884919 0.992685122 1.005186381 1.017516821 1.062513387 1.069126613 1.095755529 1.107021205 1.132730135 1.157932965 1.240795470 1.325181988 1.385335349 1.475066315 1.585026178 2.733942907</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="1.5628099"
                              y3="1.39795979"
                              z3="0.23054435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51755474"
                              y3="1.66745794"
                              z3="-1.85988193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28573692"
                              y3="2.20533277"
                              z3="-1.92598534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71402132"
                              y3="2.14494084"
                              z3="-0.65509354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75724514"
                              y3="1.24402756"
                              z3="-0.55243463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79679589"
                              y3="2.70110629"
                              z3="-2.76077259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.29060656"
                              y3="1.61238208"
                              z3="-2.62449732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23369318"
                              y3="0.92126944"
                              z3="1.59100443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.12409878"
                              y3="1.13777449"
                              z3="2.07336962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04451748"
                              y3="0.3143403"
                              z3="2.28147514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.7080399"
                              y3="2.28890266"
                              z3="-0.42343987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87207469"
                              y3="0.35779856"
                              z3="-0.26297897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.46433378"
                              y3="-1.11683968"
                              z3="-0.19335042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.34624593"
                              y3="-1.75572089"
                              z3="-0.03165844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.75061378"
                              y3="-1.27887013"
                              z3="0.62691639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.98292037"
                              y3="-1.42643725"
                              z3="-1.1348833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67449181"
                              y3="0.80125795"
                              z3="0.96112145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.08051193"
                              y3="0.69948448"
                              z3="1.87925407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.58469137"
                              y3="0.19168209"
                              z3="1.06063539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.97463541"
                              y3="1.85523136"
                              z3="0.85923778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48984745"
                              y3="1.0400813"
                              z3="-0.84215318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.05894802"
                              y3="0.15202948"
                              z3="-0.35504105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54948403"
                              y3="1.11389255"
                              z3="-0.55181038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.43867608"
                              y3="0.90093636"
                              z3="-1.93551909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26070212"
                              y3="3.54981796"
                              z3="-1.08619144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30835995"
                              y3="3.70424466"
                              z3="-0.78727814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.6813902"
                              y3="4.43639777"
                              z3="-0.78943439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24215098"
                              y3="3.48023469"
                              z3="-2.18476745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81534276"
                              y3="2.40760657"
                              z3="0.66609239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54376785"
                              y3="0.46551662"
                              z3="-1.13123269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5628,1.398,.2305;2.5176,1.6675,-1.8599;1.2857,2.2053,-1.926;.714,2.1449,-.6551;2.7572,1.244,-.5524;.7968,2.7011,-2.7608;3.2906,1.6124,-2.6245;1.2337,.9213,1.591;.1241,1.1378,2.0734;2.0445,.3143,2.2815;-.708,2.2889,-.4234;3.8721,.3578,-.263;3.4643,-1.1168,-.1934;4.3462,-1.7557,-.0317;2.7506,-1.2789,.6269;2.9829,-1.4264,-1.1349;4.6745,.8013,.9611;4.0805,.6995,1.8793;5.5847,.1917,1.0606;4.9746,1.8552,.8592;-1.4898,1.0401,-.8422;-1.0589,.152,-.355;-2.5495,1.1139,-.5518;-1.4387,.9009,-1.9355;-1.2607,3.5498,-1.0862;-2.3084,3.7042,-.7873;-.6814,4.4364,-.7894;-1.2422,3.4802,-2.1848;-.8153,2.4076,.6661;4.5438,.4655,-1.1312;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707786626935</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">0.002215103060 0.000447544000 0.003481203575 0.000934390703</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000644355 0.001221604 0.003431517 0.003686345 0.004097572 0.004829885 0.006764370 0.007596802 0.007804735 0.011078213 0.012874633 0.015632553 0.016460889 0.018925036 0.022389249 0.024811361 0.025642041 0.030942809 0.033795282 0.036938383 0.042371872 0.044213608 0.044943391 0.047987600 0.050592949 0.051460397 0.053362056 0.057921843 0.059831163 0.062640487 0.064523601 0.069009673 0.075369352 0.076355984 0.085437701 0.089653541 0.096092356 0.100031076 0.104514412 0.106727830 0.114256005 0.121096715 0.129571695 0.132805446 0.147791867 0.169732656 0.171108377 0.174777763 0.186683781 0.196301364 0.205691642 0.216315159 0.222751719 0.239753982 0.258348819 0.307099486 0.381402764 0.408304854 0.504719277 0.512151979 0.523688569 0.572472319 0.671056422 0.759175613 0.785115307 0.801322852 0.871682389 0.882414373 0.973907516 0.992202154 1.006631451 1.020360499 1.060589786 1.065851843 1.091138989 1.119239949 1.145270490 1.187270049 1.254319766 1.292799564 1.353356253 1.397556129 1.569533642 2.773134603</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="1.56307923"
                              y3="1.39825339"
                              z3="0.23081504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51765643"
                              y3="1.66870105"
                              z3="-1.85925807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28587896"
                              y3="2.20644132"
                              z3="-1.92524809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71410321"
                              y3="2.14531662"
                              z3="-0.65459138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.7567623"
                              y3="1.2439011"
                              z3="-0.55235747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79683004"
                              y3="2.70137704"
                              z3="-2.76044096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.29023424"
                              y3="1.61214418"
                              z3="-2.6239522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23411846"
                              y3="0.92241476"
                              z3="1.59144755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.12457381"
                              y3="1.1412557"
                              z3="2.07357391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04344518"
                              y3="0.31444407"
                              z3="2.28212432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70813008"
                              y3="2.28832446"
                              z3="-0.42309112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87208432"
                              y3="0.35830061"
                              z3="-0.26334215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.46452285"
                              y3="-1.11634343"
                              z3="-0.19413166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.34638591"
                              y3="-1.75556313"
                              z3="-0.03382116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.7520543"
                              y3="-1.27866971"
                              z3="0.62711715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.98141046"
                              y3="-1.42483616"
                              z3="-1.13455586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67436842"
                              y3="0.80072632"
                              z3="0.96101612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.07938053"
                              y3="0.69884111"
                              z3="1.87795567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.58413375"
                              y3="0.18844392"
                              z3="1.06090298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.97667035"
                              y3="1.85464698"
                              z3="0.85972884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48949563"
                              y3="1.03921218"
                              z3="-0.84166435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.06008909"
                              y3="0.15139818"
                              z3="-0.35364374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54964969"
                              y3="1.11411279"
                              z3="-0.55449114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.43688319"
                              y3="0.89925241"
                              z3="-1.93459163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26080818"
                              y3="3.54912033"
                              z3="-1.08635927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.30851956"
                              y3="3.70435428"
                              z3="-0.78810077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68152058"
                              y3="4.43590821"
                              z3="-0.78959251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24222216"
                              y3="3.47853467"
                              z3="-2.18513045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.815856"
                              y3="2.40739841"
                              z3="0.66637218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54390673"
                              y3="0.46642693"
                              z3="-1.13144293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5631,1.3983,.2308;2.5177,1.6687,-1.8593;1.2859,2.2064,-1.9252;.7141,2.1453,-.6546;2.7568,1.2439,-.5524;.7968,2.7014,-2.7604;3.2902,1.6121,-2.624;1.2341,.9224,1.5914;.1246,1.1413,2.0736;2.0434,.3144,2.2821;-.7081,2.2883,-.4231;3.8721,.3583,-.2633;3.4645,-1.1163,-.1941;4.3464,-1.7556,-.0338;2.7521,-1.2787,.6271;2.9814,-1.4248,-1.1346;4.6744,.8007,.961;4.0794,.6988,1.878;5.5841,.1884,1.0609;4.9767,1.8546,.8597;-1.4895,1.0392,-.8417;-1.0601,.1514,-.3536;-2.5496,1.1141,-.5545;-1.4369,.8993,-1.9346;-1.2608,3.5491,-1.0864;-2.3085,3.7044,-.7881;-.6815,4.4359,-.7896;-1.2422,3.4785,-2.1851;-.8159,2.4074,.6664;4.5439,.4664,-1.1314;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707792290053</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">0.001065098992 0.000260153530 0.004063986419 0.001347606318</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000603735 0.001265135 0.003444647 0.003507758 0.004103652 0.004779568 0.006695214 0.007599032 0.007825417 0.011109184 0.013039222 0.015031331 0.015707840 0.017473073 0.022243581 0.024710284 0.025911102 0.031426268 0.033583591 0.036410599 0.042398773 0.043840326 0.044815604 0.048504358 0.050469684 0.051048958 0.053603964 0.057359534 0.059896130 0.061467984 0.064519301 0.068654783 0.075603243 0.076312202 0.085676811 0.090070382 0.096510762 0.100096818 0.104553391 0.105898981 0.112734776 0.120132717 0.124487131 0.133733483 0.147782981 0.168831814 0.173242861 0.174612502 0.185868350 0.196169636 0.206016997 0.214834623 0.223155518 0.239078944 0.259751278 0.307138390 0.382279689 0.390651700 0.506425852 0.515701398 0.526615599 0.572217173 0.650307335 0.756940614 0.774054164 0.802469197 0.857112105 0.880829599 0.962395731 0.980217213 1.004144871 1.020510472 1.044007179 1.067033697 1.090293338 1.111123053 1.147199285 1.188515688 1.226084032 1.285586286 1.344206067 1.401374325 1.566987724 2.724646197</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="1.56303614"
                              y3="1.39941371"
                              z3="0.23208001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51713705"
                              y3="1.6696295"
                              z3="-1.8581311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28560185"
                              y3="2.20772549"
                              z3="-1.92408132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71402665"
                              y3="2.14685206"
                              z3="-0.65323167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75568537"
                              y3="1.24390584"
                              z3="-0.55134427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79671543"
                              y3="2.70135968"
                              z3="-2.76006742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28972502"
                              y3="1.61148717"
                              z3="-2.62210883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23485191"
                              y3="0.92375284"
                              z3="1.59262131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.12600923"
                              y3="1.14499885"
                              z3="2.07626515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04308849"
                              y3="0.31330499"
                              z3="2.28214831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70869978"
                              y3="2.2883034"
                              z3="-0.42234883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87115064"
                              y3="0.35819744"
                              z3="-0.26339273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.46341872"
                              y3="-1.11627506"
                              z3="-0.19459565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.34537773"
                              y3="-1.75523544"
                              z3="-0.03523182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.75220427"
                              y3="-1.27917823"
                              z3="0.62714748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.97971938"
                              y3="-1.42448989"
                              z3="-1.13485845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67483665"
                              y3="0.8000506"
                              z3="0.9605023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.07965927"
                              y3="0.70127423"
                              z3="1.87810909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.58332596"
                              y3="0.18582562"
                              z3="1.06025848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.98073434"
                              y3="1.85308169"
                              z3="0.85749143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48792871"
                              y3="1.03846784"
                              z3="-0.8417534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.05832444"
                              y3="0.15040074"
                              z3="-0.35475924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54913377"
                              y3="1.11198546"
                              z3="-0.55767592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.43326523"
                              y3="0.90098946"
                              z3="-1.9351334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26146691"
                              y3="3.54804154"
                              z3="-1.08646875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.3098116"
                              y3="3.70241649"
                              z3="-0.79015864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68311633"
                              y3="4.43575901"
                              z3="-0.78821515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.2409574"
                              y3="3.47694671"
                              z3="-2.18575684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81759894"
                              y3="2.40867379"
                              z3="0.66598506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54242436"
                              y3="0.46617306"
                              z3="-1.13204835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.563,1.3994,.2321;2.5171,1.6696,-1.8581;1.2856,2.2077,-1.9241;.714,2.1469,-.6532;2.7557,1.2439,-.5513;.7967,2.7014,-2.7601;3.2897,1.6115,-2.6221;1.2349,.9238,1.5926;.126,1.145,2.0763;2.0431,.3133,2.2821;-.7087,2.2883,-.4223;3.8712,.3582,-.2634;3.4634,-1.1163,-.1946;4.3454,-1.7552,-.0352;2.7522,-1.2792,.6271;2.9797,-1.4245,-1.1349;4.6748,.8001,.9605;4.0797,.7013,1.8781;5.5833,.1858,1.0603;4.9807,1.8531,.8575;-1.4879,1.0385,-.8418;-1.0583,.1504,-.3548;-2.5491,1.112,-.5577;-1.4333,.901,-1.9351;-1.2615,3.548,-1.0865;-2.3098,3.7024,-.7902;-.6831,4.4358,-.7882;-1.241,3.4769,-2.1858;-.8176,2.4087,.666;4.5424,.4662,-1.132;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707794861822</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">0.000932137406 0.000210120860 0.004479818905 0.001749165195</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000571907 0.001255384 0.003288638 0.003554877 0.004095132 0.005160968 0.006877403 0.007586702 0.007785179 0.010699395 0.012623429 0.014748074 0.015815827 0.017565451 0.022183983 0.024761526 0.025689190 0.031369605 0.033533011 0.036640997 0.041272151 0.044300078 0.044830556 0.048941358 0.050628032 0.053076199 0.054029663 0.059324458 0.060170524 0.061965654 0.064647978 0.068560235 0.075690893 0.076295517 0.085738431 0.090225457 0.096878125 0.100179949 0.103885831 0.106976177 0.117433179 0.120675173 0.123591599 0.134865743 0.148984067 0.169672888 0.174051522 0.177297517 0.186418512 0.198021065 0.206063275 0.214674507 0.225170111 0.239128803 0.259490768 0.305638029 0.379515177 0.384216381 0.506644141 0.526249192 0.528325564 0.571762820 0.661918589 0.745766742 0.772878230 0.812287647 0.840454188 0.899972006 0.942686478 0.984890960 1.004272216 1.023335565 1.038288984 1.065939467 1.087682513 1.117322316 1.151242622 1.193410468 1.286486810 1.313704101 1.360815247 1.407917924 1.566180779 2.716159262</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="1.56370911"
                              y3="1.40066007"
                              z3="0.23240592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51758758"
                              y3="1.67130853"
                              z3="-1.85785277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28646888"
                              y3="2.21046419"
                              z3="-1.92326039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71482319"
                              y3="2.14885298"
                              z3="-0.65251225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75558715"
                              y3="1.24360306"
                              z3="-0.55172657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79773964"
                              y3="2.70516393"
                              z3="-2.7588036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28988705"
                              y3="1.61311802"
                              z3="-2.62184827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23593101"
                              y3="0.92596039"
                              z3="1.59347096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.12756055"
                              y3="1.1492935"
                              z3="2.07775789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04339539"
                              y3="0.31451518"
                              z3="2.2826586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70820527"
                              y3="2.28802187"
                              z3="-0.42230341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8704951"
                              y3="0.35726016"
                              z3="-0.26383206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.46137725"
                              y3="-1.11683906"
                              z3="-0.19331992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.34266316"
                              y3="-1.75653633"
                              z3="-0.03396576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.75074648"
                              y3="-1.27818219"
                              z3="0.62907545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.97677275"
                              y3="-1.42555008"
                              z3="-1.13283784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67527328"
                              y3="0.79925773"
                              z3="0.95926021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.08012793"
                              y3="0.70213757"
                              z3="1.87673359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.58284348"
                              y3="0.18295065"
                              z3="1.05977555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.98269589"
                              y3="1.85138876"
                              z3="0.85535632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48519581"
                              y3="1.03718737"
                              z3="-0.84383204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.05514971"
                              y3="0.14972879"
                              z3="-0.35715314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54711081"
                              y3="1.10911052"
                              z3="-0.56155256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.42878542"
                              y3="0.90048797"
                              z3="-1.93670316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26337903"
                              y3="3.54751406"
                              z3="-1.08558906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31163941"
                              y3="3.70016941"
                              z3="-0.78747914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68683768"
                              y3="4.43622278"
                              z3="-0.78911064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24433717"
                              y3="3.47614697"
                              z3="-2.18513356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81800646"
                              y3="2.40676216"
                              z3="0.66650918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54138728"
                              y3="0.46365964"
                              z3="-1.13294071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5637,1.4007,.2324;2.5176,1.6713,-1.8579;1.2865,2.2105,-1.9233;.7148,2.1489,-.6525;2.7556,1.2436,-.5517;.7977,2.7052,-2.7588;3.2899,1.6131,-2.6218;1.2359,.926,1.5935;.1276,1.1493,2.0778;2.0434,.3145,2.2827;-.7082,2.288,-.4223;3.8705,.3573,-.2638;3.4614,-1.1168,-.1933;4.3427,-1.7565,-.034;2.7507,-1.2782,.6291;2.9768,-1.4256,-1.1328;4.6753,.7993,.9593;4.0801,.7021,1.8767;5.5828,.183,1.0598;4.9827,1.8514,.8554;-1.4852,1.0372,-.8438;-1.0551,.1497,-.3572;-2.5471,1.1091,-.5616;-1.4288,.9005,-1.9367;-1.2634,3.5475,-1.0856;-2.3116,3.7002,-.7875;-.6868,4.4362,-.7891;-1.2443,3.4761,-2.1851;-.818,2.4068,.6665;4.5414,.4637,-1.1329;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707796076663</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">0.001653170950 0.000215830111 0.003350768486 0.001005209599</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000487750 0.001306506 0.002997288 0.003607056 0.004062103 0.005342396 0.006928017 0.007714831 0.007949497 0.010453112 0.012631935 0.015248345 0.015939271 0.017420888 0.022085425 0.024768097 0.025575434 0.031518098 0.033678466 0.036560338 0.043071518 0.044277843 0.044865781 0.048866620 0.050625376 0.052999445 0.054489278 0.058929773 0.060478696 0.063136391 0.065471148 0.068962681 0.075698814 0.077844797 0.085696339 0.090053818 0.096771773 0.100481527 0.104463354 0.107151742 0.119276832 0.122070367 0.122676039 0.137674960 0.148913193 0.170630158 0.174174212 0.179273282 0.187612087 0.198354914 0.206455430 0.221085965 0.222263656 0.241985958 0.260355588 0.305755068 0.377251571 0.391104359 0.505165248 0.514966732 0.537660955 0.576930688 0.657793984 0.743398984 0.781217688 0.812555671 0.833557757 0.888371846 0.937878205 0.989257366 1.004580490 1.022869256 1.053428017 1.067023194 1.104673628 1.147026563 1.188792002 1.194627984 1.292721795 1.307724948 1.381658143 1.554048374 1.631867486 2.722286658</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="1.56411188"
                              y3="1.4013691"
                              z3="0.23303956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51722472"
                              y3="1.67113322"
                              z3="-1.85773075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28621784"
                              y3="2.21057444"
                              z3="-1.92283938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71503807"
                              y3="2.14961112"
                              z3="-0.65177409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75577268"
                              y3="1.24389934"
                              z3="-0.55143672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79727957"
                              y3="2.70524068"
                              z3="-2.75830117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28910059"
                              y3="1.61241754"
                              z3="-2.62226198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23676213"
                              y3="0.92690948"
                              z3="1.59426182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.12871962"
                              y3="1.15095914"
                              z3="2.07928751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04431428"
                              y3="0.31524891"
                              z3="2.2831317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.7082799"
                              y3="2.28749607"
                              z3="-0.42202928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.87040339"
                              y3="0.35705349"
                              z3="-0.26379918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.46027861"
                              y3="-1.11672013"
                              z3="-0.19287395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.34085043"
                              y3="-1.75715321"
                              z3="-0.03281802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.74849037"
                              y3="-1.2771299"
                              z3="0.62913163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.97597815"
                              y3="-1.42502705"
                              z3="-1.13257078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67569239"
                              y3="0.79930518"
                              z3="0.95885446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.08022069"
                              y3="0.7043781"
                              z3="1.87643693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.58223835"
                              y3="0.18182857"
                              z3="1.06033113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.98499464"
                              y3="1.8507806"
                              z3="0.85335796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48419863"
                              y3="1.03664813"
                              z3="-0.8454787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.05336"
                              y3="0.1483828"
                              z3="-0.36050391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54615628"
                              y3="1.10749703"
                              z3="-0.56363836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.42782434"
                              y3="0.90206654"
                              z3="-1.93884556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26384167"
                              y3="3.54720338"
                              z3="-1.08470181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31204125"
                              y3="3.6996946"
                              z3="-0.78670038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68707087"
                              y3="4.43579693"
                              z3="-0.78762038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24482513"
                              y3="3.47612281"
                              z3="-2.18422119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.81873919"
                              y3="2.40535645"
                              z3="0.66671251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54107423"
                              y3="0.46289521"
                              z3="-1.13315278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5641,1.4014,.233;2.5172,1.6711,-1.8577;1.2862,2.2106,-1.9228;.715,2.1496,-.6518;2.7558,1.2439,-.5514;.7973,2.7052,-2.7583;3.2891,1.6124,-2.6223;1.2368,.9269,1.5943;.1287,1.151,2.0793;2.0443,.3152,2.2831;-.7083,2.2875,-.422;3.8704,.3571,-.2638;3.4603,-1.1167,-.1929;4.3409,-1.7572,-.0328;2.7485,-1.2771,.6291;2.976,-1.425,-1.1326;4.6757,.7993,.9589;4.0802,.7044,1.8764;5.5822,.1818,1.0603;4.985,1.8508,.8534;-1.4842,1.0366,-.8455;-1.0534,.1484,-.3605;-2.5462,1.1075,-.5636;-1.4278,.9021,-1.9388;-1.2638,3.5472,-1.0847;-2.312,3.6997,-.7867;-.6871,4.4358,-.7876;-1.2448,3.4761,-2.1842;-.8187,2.4054,.6667;4.5411,.4629,-1.1332;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707797072527</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">0.000762983293 0.000185828135 0.004283199349 0.001449604502</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000410743 0.001277377 0.002560979 0.003621276 0.004129458 0.005369133 0.006759972 0.007818052 0.007973394 0.011257428 0.012559080 0.015174066 0.016039562 0.017346969 0.021886040 0.024743636 0.025432778 0.031535423 0.033748272 0.036412516 0.043270056 0.044549528 0.044778972 0.048170865 0.050552140 0.052466862 0.054513539 0.058135268 0.060513700 0.063448136 0.065462051 0.068930048 0.075638420 0.078036800 0.085719389 0.091353919 0.098433657 0.103815670 0.106585816 0.110121862 0.119626524 0.122256451 0.125278819 0.139720628 0.154626090 0.170260884 0.176643672 0.181706995 0.186934891 0.198230892 0.205966575 0.215498741 0.226894867 0.245318394 0.260078299 0.309264981 0.372442880 0.390498309 0.491632712 0.508069884 0.537843320 0.580947152 0.658074790 0.737040722 0.783418420 0.803405666 0.819935676 0.877835768 0.941929247 0.990147104 1.006469937 1.046882114 1.049716852 1.066699167 1.101159092 1.167946330 1.177848409 1.222401020 1.233265219 1.294993247 1.360905850 1.432416093 1.577683516 2.743217926</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="1.56435186"
                              y3="1.40273616"
                              z3="0.23402608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51631166"
                              y3="1.67081981"
                              z3="-1.85744655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28566692"
                              y3="2.21109041"
                              z3="-1.92197569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71518708"
                              y3="2.15146848"
                              z3="-0.65047025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75563378"
                              y3="1.24435805"
                              z3="-0.5511656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79644671"
                              y3="2.70551606"
                              z3="-2.75728245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28772638"
                              y3="1.61146509"
                              z3="-2.62251742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.2379742"
                              y3="0.92848628"
                              z3="1.59552989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13053577"
                              y3="1.15367204"
                              z3="2.08216343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04584754"
                              y3="0.31626358"
                              z3="2.28349292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70861462"
                              y3="2.28730852"
                              z3="-0.42165757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.86974072"
                              y3="0.35678242"
                              z3="-0.26389293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.45891772"
                              y3="-1.11676064"
                              z3="-0.19235719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33938998"
                              y3="-1.75741115"
                              z3="-0.03199841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.74746735"
                              y3="-1.27641124"
                              z3="0.6297456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.97448203"
                              y3="-1.42564782"
                              z3="-1.1318454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.6758518"
                              y3="0.79895317"
                              z3="0.95829093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.08024856"
                              y3="0.70671751"
                              z3="1.87570496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.58065039"
                              y3="0.17986925"
                              z3="1.06083451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.98807624"
                              y3="1.84917575"
                              z3="0.85116219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48226703"
                              y3="1.03622082"
                              z3="-0.84802752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.05023468"
                              y3="0.14771203"
                              z3="-0.36478711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54495315"
                              y3="1.10478166"
                              z3="-0.5676082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.42431868"
                              y3="0.90422004"
                              z3="-1.94132769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26487723"
                              y3="3.54694069"
                              z3="-1.0837155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31281113"
                              y3="3.6994094"
                              z3="-0.78549475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68744708"
                              y3="4.43537262"
                              z3="-0.78684517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24636893"
                              y3="3.47528106"
                              z3="-2.18294282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.82028003"
                              y3="2.40339098"
                              z3="0.66722507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.54009123"
                              y3="0.46205757"
                              z3="-1.1335705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5644,1.4027,.234;2.5163,1.6708,-1.8574;1.2857,2.2111,-1.922;.7152,2.1515,-.6505;2.7556,1.2444,-.5512;.7964,2.7055,-2.7573;3.2877,1.6115,-2.6225;1.238,.9285,1.5955;.1305,1.1537,2.0822;2.0458,.3163,2.2835;-.7086,2.2873,-.4217;3.8697,.3568,-.2639;3.4589,-1.1168,-.1924;4.3394,-1.7574,-.032;2.7475,-1.2764,.6297;2.9745,-1.4256,-1.1318;4.6759,.799,.9583;4.0802,.7067,1.8757;5.5807,.1799,1.0608;4.9881,1.8492,.8512;-1.4823,1.0362,-.848;-1.0502,.1477,-.3648;-2.545,1.1048,-.5676;-1.4243,.9042,-1.9413;-1.2649,3.5469,-1.0837;-2.3128,3.6994,-.7855;-.6874,4.4354,-.7868;-1.2464,3.4753,-2.1829;-.8203,2.4034,.6672;4.5401,.4621,-1.1336;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707798166269</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">0.000439675225 0.000131459146 0.003706727786 0.001125270975</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000425680 0.001204010 0.002476877 0.003637644 0.004228825 0.005365366 0.006668737 0.007924967 0.008714786 0.010388052 0.012568358 0.015241461 0.016406675 0.017035151 0.021998991 0.025113069 0.025550574 0.031488526 0.033746140 0.036849545 0.042636297 0.044542995 0.044681501 0.049538863 0.050494157 0.051981260 0.054858192 0.059817152 0.060495968 0.063777962 0.065520077 0.068831051 0.075391830 0.079117959 0.085681270 0.091365047 0.098603195 0.103976421 0.106672055 0.115574663 0.119416840 0.122522731 0.128451292 0.140086563 0.154816826 0.175885576 0.177195206 0.180203818 0.185185946 0.200025582 0.204291075 0.211109392 0.228431963 0.245681436 0.261402741 0.307548704 0.377947003 0.387879273 0.468301642 0.508051974 0.540152284 0.583140528 0.655636348 0.739193380 0.785062807 0.802317529 0.817939303 0.880111589 0.940925288 0.987996602 1.006368817 1.023625760 1.049504734 1.065935908 1.087799791 1.160970510 1.177157731 1.213580794 1.243255785 1.308262993 1.353754981 1.420932381 1.579272309 2.756064085</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="1.56481239"
                              y3="1.40343099"
                              z3="0.23444036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51590919"
                              y3="1.67008609"
                              z3="-1.85769127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28541128"
                              y3="2.21078357"
                              z3="-1.92190222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71550416"
                              y3="2.15223283"
                              z3="-0.65000258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.7560303"
                              y3="1.2447357"
                              z3="-0.55109306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79594397"
                              y3="2.7050609"
                              z3="-2.75708661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28707676"
                              y3="1.61054693"
                              z3="-2.62317768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.2388367"
                              y3="0.92938287"
                              z3="1.59605439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13182628"
                              y3="1.15519707"
                              z3="2.08340622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04686773"
                              y3="0.31718012"
                              z3="2.28379974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70844958"
                              y3="2.28690805"
                              z3="-0.42153621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.86977565"
                              y3="0.3565157"
                              z3="-0.26386793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.45791104"
                              y3="-1.11675098"
                              z3="-0.19151349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33778803"
                              y3="-1.75821257"
                              z3="-0.03095205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.74592286"
                              y3="-1.27545954"
                              z3="0.63061348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.97316139"
                              y3="-1.42541156"
                              z3="-1.13075494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67628673"
                              y3="0.79916462"
                              z3="0.95785473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.0802001"
                              y3="0.7092483"
                              z3="1.87521079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.57986022"
                              y3="0.17879708"
                              z3="1.06179686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.98999169"
                              y3="1.84861797"
                              z3="0.84920785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48110547"
                              y3="1.03591017"
                              z3="-0.85025013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.04872987"
                              y3="0.14670003"
                              z3="-0.36849384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54387535"
                              y3="1.10339566"
                              z3="-0.56994784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.42300373"
                              y3="0.90588022"
                              z3="-1.94399516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26548592"
                              y3="3.54699817"
                              z3="-1.08223491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31363824"
                              y3="3.69784703"
                              z3="-0.78355525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68902374"
                              y3="4.43591337"
                              z3="-0.78479991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.2466812"
                              y3="3.47671169"
                              z3="-2.18183361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.8205495"
                              y3="2.40149437"
                              z3="0.66745602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.53985147"
                              y3="0.46093374"
                              z3="-1.13390491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5648,1.4034,.2344;2.5159,1.6701,-1.8577;1.2854,2.2108,-1.9219;.7155,2.1522,-.65;2.756,1.2447,-.5511;.7959,2.7051,-2.7571;3.2871,1.6105,-2.6232;1.2388,.9294,1.5961;.1318,1.1552,2.0834;2.0469,.3172,2.2838;-.7084,2.2869,-.4215;3.8698,.3565,-.2639;3.4579,-1.1168,-.1915;4.3378,-1.7582,-.031;2.7459,-1.2755,.6306;2.9732,-1.4254,-1.1308;4.6763,.7992,.9579;4.0802,.7092,1.8752;5.5799,.1788,1.0618;4.99,1.8486,.8492;-1.4811,1.0359,-.8503;-1.0487,.1467,-.3685;-2.5439,1.1034,-.5699;-1.423,.9059,-1.944;-1.2655,3.547,-1.0822;-2.3136,3.6978,-.7836;-.689,4.4359,-.7848;-1.2467,3.4767,-2.1818;-.8205,2.4015,.6675;4.5399,.4609,-1.1339;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707798689859</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">0.000336858361 0.000117537566 0.005786157358 0.001622995996</array>
               <array dataType="xsd:double" dictRef="g: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="84">0.000125190 0.000290660 0.000937943 0.001489801 0.001685671 0.002131166 0.002409967 0.003050384 0.004193052 0.005197978 0.007000916 0.008812793 0.010128315 0.011129720 0.013217629 0.016885374 0.023219053 0.025053366 0.027573888 0.036900744 0.041171954 0.041998867 0.042310460 0.042821435 0.045645290 0.048042380 0.052073223 0.053574313 0.054812676 0.058764389 0.064062656 0.066669359 0.069714461 0.074600556 0.076072467 0.082283971 0.093011561 0.098067607 0.103948505 0.104756926 0.106424583 0.111732871 0.117752807 0.117941858 0.122491922 0.142231019 0.151201992 0.163046124 0.172848259 0.173173071 0.194965338 0.201247694 0.206478213 0.216369863 0.252434490 0.263504204 0.312753404 0.371414180 0.416374859 0.419153346 0.481431882 0.521387907 0.553961970 0.627145740 0.658173172 0.676318931 0.751540556 0.757659595 0.778294403 0.808334336 0.811695758 0.844388474 0.852085973 0.860931698 0.867071322 0.885074618 0.887228991 0.908765973 0.925278419 0.935919392 0.949389958 1.039854779 1.137661491 1.517075469</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="1.56482751"
                              y3="1.40390444"
                              z3="0.23454891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51619404"
                              y3="1.67041871"
                              z3="-1.85740494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28539758"
                              y3="2.21034028"
                              z3="-1.92198908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71539183"
                              y3="2.15224175"
                              z3="-0.65019966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75669304"
                              y3="1.24625867"
                              z3="-0.55058093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79569092"
                              y3="2.70415484"
                              z3="-2.75732961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28752683"
                              y3="1.61132272"
                              z3="-2.6227986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23842399"
                              y3="0.92943095"
                              z3="1.59595333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13097933"
                              y3="1.15341651"
                              z3="2.08229006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04700107"
                              y3="0.31822828"
                              z3="2.28415205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70865024"
                              y3="2.28659178"
                              z3="-0.42203983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.8696904"
                              y3="0.35698868"
                              z3="-0.26365576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.45720327"
                              y3="-1.11610368"
                              z3="-0.19137346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33789922"
                              y3="-1.75815892"
                              z3="-0.03666482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.74953253"
                              y3="-1.27618376"
                              z3="0.63419777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.96737523"
                              y3="-1.42309097"
                              z3="-1.12887058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67696125"
                              y3="0.79901868"
                              z3="0.95777199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.07973578"
                              y3="0.71351854"
                              z3="1.87475276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.5779427"
                              y3="0.17533908"
                              z3="1.06392588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="4.99475149"
                              y3="1.84707651"
                              z3="0.84729968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.48099629"
                              y3="1.03554848"
                              z3="-0.8507753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.05040106"
                              y3="0.1471954"
                              z3="-0.36546885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54430257"
                              y3="1.10405015"
                              z3="-0.57288796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.41972267"
                              y3="0.90264823"
                              z3="-1.94407721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26562115"
                              y3="3.54697659"
                              z3="-1.08198234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.31412213"
                              y3="3.69733453"
                              z3="-0.78423723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.68973468"
                              y3="4.43559335"
                              z3="-0.7828154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24576211"
                              y3="3.47832662"
                              z3="-2.18145348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.82099094"
                              y3="2.40056733"
                              z3="0.66687901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.53951118"
                              y3="0.46088483"
                              z3="-1.13391955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5648,1.4039,.2345;2.5162,1.6704,-1.8574;1.2854,2.2103,-1.922;.7154,2.1522,-.6502;2.7567,1.2463,-.5506;.7957,2.7042,-2.7573;3.2875,1.6113,-2.6228;1.2384,.9294,1.596;.131,1.1534,2.0823;2.047,.3182,2.2842;-.7087,2.2866,-.422;3.8697,.357,-.2637;3.4572,-1.1161,-.1914;4.3379,-1.7582,-.0367;2.7495,-1.2762,.6342;2.9674,-1.4231,-1.1289;4.677,.799,.9578;4.0797,.7135,1.8748;5.5779,.1753,1.0639;4.9948,1.8471,.8473;-1.481,1.0355,-.8508;-1.0504,.1472,-.3655;-2.5443,1.1041,-.5729;-1.4197,.9026,-1.9441;-1.2656,3.547,-1.082;-2.3141,3.6973,-.7842;-.6897,4.4356,-.7828;-1.2458,3.4783,-2.1815;-.821,2.4006,.6669;4.5395,.4609,-1.1339;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707801156432</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">0.000059633287 0.000010285950 0.009427484399 0.002339088420</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000301844843 0.000201229895</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
                      size="84">0.000125288 0.000290565 0.000939203 0.001508005 0.001683662 0.002133999 0.002408881 0.003043305 0.004191938 0.005195303 0.007002272 0.008814643 0.010126541 0.011130659 0.013214523 0.016883001 0.023217845 0.025052599 0.027575395 0.036898795 0.041172419 0.042000209 0.042310879 0.042818017 0.045646623 0.048041740 0.052068625 0.053574514 0.054809567 0.058760343 0.064062784 0.066670947 0.069716628 0.074589080 0.076070536 0.082278376 0.093004830 0.098078444 0.103925338 0.104762799 0.106425948 0.111744824 0.117744915 0.117938466 0.122471842 0.142228916 0.151216996 0.163053988 0.172851417 0.173235534 0.194963621 0.201234241 0.206594639 0.216296281 0.252431815 0.263692893 0.312772857 0.371842397 0.416409382 0.419365657 0.481460854 0.520876662 0.554459996 0.629015711 0.658034725 0.676052873 0.751848886 0.757622502 0.778198367 0.808370440 0.812090665 0.844394061 0.852060403 0.861101323 0.867034950 0.884938557 0.887314530 0.908664959 0.925027530 0.935835967 0.949362108 1.039865560 1.137646207 1.517040193</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="1.56548125"
                              y3="1.40607784"
                              z3="0.23564301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a2"
                              x3="2.51676888"
                              y3="1.67230239"
                              z3="-1.85636023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a3"
                              x3="1.28583392"
                              y3="2.21179825"
                              z3="-1.92110586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a4"
                              x3="0.71572258"
                              y3="2.15398613"
                              z3="-0.64932338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="N"
                              id="a5"
                              x3="2.75757165"
                              y3="1.24860854"
                              z3="-0.54939477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a6"
                              x3="0.79608117"
                              y3="2.70530895"
                              z3="-2.75660756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a7"
                              x3="3.28815492"
                              y3="1.61344894"
                              z3="-2.62172708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="B"
                              id="a8"
                              x3="1.23930043"
                              y3="0.9319027"
                              z3="1.59713899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a9"
                              x3="0.13171852"
                              y3="1.15539167"
                              z3="2.08339916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a10"
                              x3="2.04808489"
                              y3="0.32115117"
                              z3="2.28549679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a11"
                              x3="-0.70879939"
                              y3="2.28584884"
                              z3="-0.42230312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a12"
                              x3="3.86905359"
                              y3="0.35697841"
                              z3="-0.26358755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a13"
                              x3="3.45390501"
                              y3="-1.11534162"
                              z3="-0.19086515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a14"
                              x3="4.33432984"
                              y3="-1.75927472"
                              z3="-0.04235719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a15"
                              x3="2.75070537"
                              y3="-1.27542176"
                              z3="0.63851795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.95794775"
                              y3="-1.41993355"
                              z3="-1.12596638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="4.67848697"
                              y3="0.79754342"
                              z3="0.95692976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="4.08071725"
                              y3="0.71672828"
                              z3="1.87400515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="5.57639726"
                              y3="0.16964569"
                              z3="1.06450249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="5.00145214"
                              y3="1.84382466"
                              z3="0.84437884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-1.47862533"
                              y3="1.03378105"
                              z3="-0.85255435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.04812734"
                              y3="0.1460882"
                              z3="-0.36596117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-2.54269758"
                              y3="1.10108349"
                              z3="-0.57731264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-1.41447476"
                              y3="0.90057386"
                              z3="-1.94565548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-1.26713824"
                              y3="3.54583707"
                              z3="-1.08184919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-2.3163231"
                              y3="3.6940662"
                              z3="-0.78542824">
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                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-0.69322233"
                              y3="4.43515804"
                              z3="-0.78097558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-1.24559958"
                              y3="3.47834938"
                              z3="-2.18136104">
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                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-0.82238067"
                              y3="2.39894562"
                              z3="0.66655649">
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                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="4.5381003"
                              y3="0.45938144"
                              z3="-1.13462583">
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5655,1.4061,.2356;2.5168,1.6723,-1.8564;1.2858,2.2118,-1.9211;.7157,2.154,-.6493;2.7576,1.2486,-.5494;.7961,2.7053,-2.7566;3.2882,1.6134,-2.6217;1.2393,.9319,1.5971;.1317,1.1554,2.0834;2.0481,.3212,2.2855;-.7088,2.2858,-.4223;3.8691,.357,-.2636;3.4539,-1.1153,-.1909;4.3343,-1.7593,-.0424;2.7507,-1.2754,.6385;2.9579,-1.4199,-1.126;4.6785,.7975,.9569;4.0807,.7167,1.874;5.5764,.1696,1.0645;5.0015,1.8438,.8444;-1.4786,1.0338,-.8526;-1.0481,.1461,-.366;-2.5427,1.1011,-.5773;-1.4145,.9006,-1.9457;-1.2671,3.5458,-1.0818;-2.3163,3.6941,-.7854;-.6932,4.4352,-.781;-1.2456,3.4783,-2.1814;-.8224,2.3989,.6666;4.5381,.4594,-1.1346;</scalar>
                     </formula>
                  </molecule>
               </module>
               <scalar cmlx:templateRef="energy"
                       dataType="xsd:double"
                       dictRef="cc:energy"
                       units="nonsi:hartree">-487.707801921853</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">0.000059114087 0.000014124207 0.003484222866 0.001395572807</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000060000000 0.000040000000 0.000304495951 0.000202997301</array>
               <array cmlx:templateRef="normal-mode-eigvals"
                      dataType="xsd:double"
                      dictRef="cc:eigenval"
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            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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                              x3="2.36868161"
                              y3="-1.51488624"
                              z3="-1.27112197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a16"
                              x3="2.25939638"
                              y3="-0.03873094"
                              z3="-2.26407346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a17"
                              x3="3.29564132"
                              y3="-0.184022"
                              z3="1.07070485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a18"
                              x3="2.98096093"
                              y3="-1.20192146"
                              z3="1.33465127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a19"
                              x3="4.37380098"
                              y3="-0.19456516"
                              z3="0.84826519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a20"
                              x3="3.13031011"
                              y3="0.46728638"
                              z3="1.94252761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.63560909"
                              y3="-0.92047494"
                              z3="-1.2755294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a22"
                              x3="-1.78933064"
                              y3="-1.52899351"
                              z3="-1.62712874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a23"
                              x3="-3.55412701"
                              y3="-1.52301048"
                              z3="-1.35169147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a24"
                              x3="-2.74113248"
                              y3="-0.04786747"
                              z3="-1.94196766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C"
                              id="a25"
                              x3="-3.53151555"
                              y3="0.39417412"
                              z3="0.6934454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a26"
                              x3="-4.46607849"
                              y3="-0.18651912"
                              z3="0.69779712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.32919172"
                              y3="0.73261827"
                              z3="1.72073026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a28"
                              x3="-3.70331421"
                              y3="1.28335557"
                              z3="0.06592547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.31427565"
                              y3="-1.35995864"
                              z3="0.7994739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H"
                              id="a30"
                              x3="2.89124139"
                              y3="1.35020294"
                              z3="-0.34038388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a4 a11" order="S"/>
                        <bond atomRefs2="a5 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a29" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a11 a25" order="S"/>
                        <bond atomRefs2="a12 a30" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a13 a16" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a15" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                     </bondArray>
                     <formula concise="C9H18BN2">
                        <atomArray count="9 18 1 2" elementType="C H B N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">146.9207</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:.1321,-.5126,.386;.4507,1.6872,-.2557;-.8789,1.4994,-.1696;-1.1082,.2086,.3068;1.1003,.5219,.1516;-1.6843,2.2101,-.336;1.008,2.5873,-.5079;.3093,-1.9587,.6354;-.6704,-2.6868,.7876;1.4174,-2.4757,.7115;-2.3834,-.4638,.1643;2.5124,.3345,-.1362;2.7625,-.4967,-1.3979;3.8399,-.5548,-1.6165;2.3687,-1.5149,-1.2711;2.2594,-.0387,-2.2641;3.2956,-.184,1.0707;2.981,-1.2019,1.3347;4.3738,-.1946,.8483;3.1303,.4673,1.9425;-2.6356,-.9205,-1.2755;-1.7893,-1.529,-1.6271;-3.5541,-1.523,-1.3517;-2.7411,-.0479,-1.942;-3.5315,.3942,.6934;-4.4661,-.1865,.6978;-3.3292,.7326,1.7207;-3.7033,1.2834,.0659;-2.3143,-1.36,.7995;2.8912,1.3502,-.3404;</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">-487.707801972075</scalar>
                     <scalar cmlx:templateRef="zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.260774916401</scalar>
                     <scalar cmlx:templateRef="elec-zpe"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-487.447027055674</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">0.271716397659</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.275493135935</scalar>
                     <scalar cmlx:templateRef="enthalpy"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-487.432308836140</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">0.000065677530</scalar>
                     <scalar cmlx:templateRef="entropy-rot"
                             dataType="xsd:double"
                             dictRef="cc:s.rot"
                             units="nonsi2:hartree.K-1">0.000049017869</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">0.000066875786</scalar>
                     <scalar cmlx:templateRef="gibbs-corr"
                             dataType="xsd:double"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.221357687096</scalar>
                     <scalar cmlx:templateRef="gibbs"
                             dataType="xsd:double"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-487.486444284979</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.56614256"
                        y3="1.40800983"
                        z3="0.23644498">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.5170978"
                        y3="1.67344032"
                        z3="-1.85579447">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="1.28617099"
                        y3="2.21289307"
                        z3="-1.9205612">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a4"
                        x3="0.71611927"
                        y3="2.15555097"
                        z3="-0.64870316">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="N"
                        id="a5"
                        x3="2.75819037"
                        y3="1.25018747"
                        z3="-0.54871571">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a6"
                        x3="0.79639574"
                        y3="2.70624143"
                        z3="-2.75615335">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="3.28841538"
                        y3="1.61450004"
                        z3="-2.62123068">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="B"
                        id="a8"
                        x3="1.24031175"
                        y3="0.93445987"
                        z3="1.59820634">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">5</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="0.13285995"
                        y3="1.15815299"
                        z3="2.08467777">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="2.04923339"
                        y3="0.32403602"
                        z3="2.28668127">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.70875632"
                        y3="2.28546856"
                        z3="-0.42241704">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="3.868576"
                        y3="0.3568874"
                        z3="-0.26360594">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="3.45134339"
                        y3="-1.11485315"
                        z3="-0.19108966">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="4.33084562"
                        y3="-1.7601173"
                        z3="-0.04319533">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a15"
                        x3="2.74831369"
                        y3="-1.27407764"
                        z3="0.63855631">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a16"
                        x3="2.95446425"
                        y3="-1.41845146"
                        z3="-1.12598005">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="4.67923725"
                        y3="0.79593812"
                        z3="0.9566376">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a18"
                        x3="4.08200933"
                        y3="0.71532378"
                        z3="1.87404205">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a19"
                        x3="5.57647322"
                        y3="0.16697089"
                        z3="1.06334584">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="5.00332862"
                        y3="1.84187469"
                        z3="0.84441713">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.4766187"
                        y3="1.03246657"
                        z3="-0.8534456">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.04520394"
                        y3="0.14523243"
                        z3="-0.36682353">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.54095"
                        y3="1.09822449"
                        z3="-0.57885555">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.41159492"
                        y3="0.89959673"
                        z3="-1.94653135">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.26837631"
                        y3="3.54488071"
                        z3="-1.0819683">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.31797257"
                        y3="3.69158934"
                        z3="-0.78623918">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.69587704"
                        y3="4.43488574"
                        z3="-0.78042363">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.24597655"
                        y3="3.47776495"
                        z3="-2.18148338">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.82314107"
                        y3="2.398169"
                        z3="0.66637795">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H"
                        id="a30"
                        x3="4.53736421"
                        y3="0.4585927"
                        z3="-1.13492329">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
               </bondArray>
               <formula concise="C9H18BN2">
                  <atomArray count="9 18 1 2" elementType="C H B N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">146.9207</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H18BN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h5-8H,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,21,25,2,3,12,11,1,8,5,4/E:(1,2,3,4)(5,6)(7,8)(11,12)/CRV:5.3,6.3,9.3/rA:30nC3C3C3NNHHBHHCCCHHHCHHHCHHHCHHHHH/rB:;s2;s1s3;s1s2;s3;s2;s1;s8;s8;s4;s5;s12;s13;s13;s13;s12;s17;s17;s17;s11;s21;s21;s21;s11;s25;s25;s25;s11;s12;/rC:1.5661,1.408,.2364;2.5171,1.6734,-1.8558;1.2862,2.2129,-1.9206;.7161,2.1556,-.6487;2.7582,1.2502,-.5487;.7964,2.7062,-2.7562;3.2884,1.6145,-2.6212;1.2403,.9345,1.5982;.1329,1.1582,2.0847;2.0492,.324,2.2867;-.7088,2.2855,-.4224;3.8686,.3569,-.2636;3.4513,-1.1149,-.1911;4.3308,-1.7601,-.0432;2.7483,-1.2741,.6386;2.9545,-1.4185,-1.126;4.6792,.7959,.9566;4.082,.7153,1.874;5.5765,.167,1.0633;5.0033,1.8419,.8444;-1.4766,1.0325,-.8534;-1.0452,.1452,-.3668;-2.541,1.0982,-.5789;-1.4116,.8996,-1.9465;-1.2684,3.5449,-1.082;-2.318,3.6916,-.7862;-.6959,4.4349,-.7804;-1.246,3.4778,-2.1815;-.8231,2.3982,.6664;4.5374,.4586,-1.1349;</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">-487.707801972075</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">-0.000000000000</scalar>
               <array cmlx:templateRef="gradient-vector"
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