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<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:compchem="http://www.xml-cml.org/dictionary/compchem/"
        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="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">56</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">56</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">103</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">104</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">1294</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H26BN2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">wB97xD/def2TZVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=nboread</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="2">
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                        z3="0.46495"/>
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                        z3="0.46517"/>
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                        z3="2.82514"/>
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                        y3="-0.62918"
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                        y3="-3.23802"
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                        x3="4.10544"
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                        x3="2.58833"
                        y3="0.96783"
                        z3="1.52606"/>
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                        x3="5.65207"
                        y3="1.47286"
                        z3="-0.81526"/>
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                        x3="5.44386"
                        y3="-0.84759"
                        z3="-1.65288"/>
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                        x3="5.15302"
                        y3="-2.87312"
                        z3="-2.28061"/>
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                        x3="5.21913"
                        y3="2.4928"
                        z3="-0.00516"/>
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                        x3="3.76502"
                        y3="3.10359"
                        z3="1.49053"/>
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                        y3="1.61439"
                        z3="-1.47194"/>
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                        y3="-0.6792"
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                        x3="5.73285"
                        y3="3.45648"
                        z3="-0.0110"/>
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                        x3="-3.20781"
                        y3="1.26864"
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                        z3="0.03243"/>
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                        y3="2.26288"
                        z3="-0.80278"/>
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                        x3="-3.44588"
                        y3="-1.08677"
                        z3="0.8630"/>
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                        x3="-4.99371"
                        y3="-0.21401"
                        z3="-0.81799"/>
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                        x3="-4.8060"
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                        z3="-1.64281"/>
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                        y3="-0.96695"
                        z3="1.52633"/>
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                        y3="-1.4742"
                        z3="-0.81477"/>
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                        z3="-1.6531"/>
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                        z3="-2.28147"/>
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                        z3="-2.29977"/>
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                        y3="0.78829"
                        z3="-1.67509"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a7 a56" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a43 a49" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a45 a51" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a48 a53" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
               </bondArray>
               <formula concise="C27H26BN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.11329999999975</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">2</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C27H26BN2/c1-19(23-15-7-11-21-9-3-5-13-25(21)23)29-17-18-30(27(29)28)20(2)24-16-8-12-22-10-4-6-14-26(22)24/h3-20H,28H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,50,33,45,28,43,26,47,30,48,31,41,24,40,23,7,8,11,9,42,25,38,21,39,22,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:56nC3NNBHHC3C3CHCHCHHHCHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHHH/rB:s1;s1;s1;s4;s4;s2;s3s7;s3;s9;s2;s11;s11;s13;s13;s13;s9;s17;s17;s17;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25s26;s26;s28s30;s28;s30;s31;s33;s11;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42s43;s43;s45s47;s45;s47;s48;s50;s8;s7;/rC:-.0001,.0007,1.3153;-.896,.6226,.4649;.8959,-.6213,.4652;-.0002,.0008,2.8251;.8384,-.6292,3.4302;-.8389,.6308,3.43;-.554,.3909,-.8499;.5539,-.3899,-.8498;1.9907,-1.4823,.9077;2.2465,-1.1327,1.9178;-1.9911,1.4832,.9072;-2.2469,1.1338,1.9174;-1.5041,2.9233,1.0346;-2.3017,3.5769,1.4151;-.6648,2.9512,1.7436;-1.1489,3.3185,.0709;1.503,-2.9221,1.0354;2.3003,-3.576,1.416;.6637,-2.9494,1.7444;1.1476,-3.3173,.0719;3.2074,-1.2685,.021;3.8673,.0086,.0324;3.6832,-2.2633,-.8021;3.4466,1.087,.8627;4.994,.213,-.8181;4.8052,-2.0584,-1.6422;3.1937,-3.238,-.8179;4.1054,2.2929,.8429;2.5883,.9678,1.5261;5.6521,1.4729,-.8153;5.4439,-.8476,-1.6529;5.153,-2.8731,-2.2806;5.2191,2.4928,-.0052;3.765,3.1036,1.4905;6.5142,1.6144,-1.4719;6.3085,-.6792,-2.2996;5.7329,3.4565,-.011;-3.2078,1.2686,.0206;-3.8671,-.0088,.0324;-3.6842,2.2629,-.8028;-3.4459,-1.0868,.863;-4.9937,-.214,-.818;-4.806,2.0573,-1.6428;-3.1952,3.2379,-.8189;-4.1041,-2.293,.8436;-2.5876,-.9669,1.5263;-5.6512,-1.4742,-.8148;-5.4441,.8461,-1.6531;-5.1543,2.8716,-2.2815;-5.2177,-2.4937,-.0044;-3.7632,-3.1033,1.4915;-6.5133,-1.6163,-1.4714;-6.3087,.6771,-2.2998;-5.731,-3.4576,-.0099;1.1371,-.7874,-1.6748;-1.137,.7883,-1.6751;</scalar>
               </formula>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:string" dictRef="g:link0">/NFS_R1/Quicomp/gaussian/g16_C02/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=B10_NBO.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=B10_NBO.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=12000MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=12</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/def2TZVPP pop=nboread</scalar>
                     <list cmlx:templateRef="control">
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                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=2/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
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                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
                            size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">12 14 14 11 1 1 12 12 12 1 12 1 12 1 1 1 12 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 12 12 12 12 12 12 1 12 1 12 12 1 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 2 2 3 1 1 0 0 0 1 0 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 0 0 0 0 0 0 1 0 1 0 0 1 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1470</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1294</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1972</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1470</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2707.6109302241</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0523494042</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H26BN2(2)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="0.000126"
                                 y3="-0.000694"
                                 z3="1.315258">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.89603"
                                 y3="-0.622558"
                                 z3="0.464949">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.895923"
                                 y3="0.621276"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.000788"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                              </property>
                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a34"
                                 x3="-3.765015"
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                                 z3="1.490525">
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                           </atom>
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                           </atom>
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                                 y3="0.008772"
                                 z3="0.032431">
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                           </atom>
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                        <bondArray>
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                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
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                           <bond atomRefs2="a7 a8" order="S"/>
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                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
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                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a41" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a40 a43" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a41 a45" order="S"/>
                           <bond atomRefs2="a41 a46" order="S"/>
                           <bond atomRefs2="a42 a47" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a43 a48" order="S"/>
                           <bond atomRefs2="a43 a49" order="S"/>
                           <bond atomRefs2="a45 a51" order="S"/>
                           <bond atomRefs2="a45 a50" order="S"/>
                           <bond atomRefs2="a47 a52" order="S"/>
                           <bond atomRefs2="a47 a50" order="S"/>
                           <bond atomRefs2="a48 a53" order="S"/>
                           <bond atomRefs2="a50 a54" order="S"/>
                        </bondArray>
                        <formula concise="C27H26BN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.11329999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C27H26BN2/c1-19(23-15-7-11-21-9-3-5-13-25(21)23)29-17-18-30(27(29)28)20(2)24-16-8-12-22-10-4-6-14-26(22)24/h3-20H,28H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,50,33,45,28,43,26,47,30,48,31,41,24,40,23,7,8,11,9,42,25,38,21,39,22,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:56nC3NNBHHC3C3CHCHCHHHCHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHC3C3C3C3C3C3HC3HC3C3HC3HHHHHH/rB:s1;s1;s1;s4;s4;s2;s3s7;s3;s9;s2;s11;s11;s13;s13;s13;s9;s17;s17;s17;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25s26;s26;s28s30;s28;s30;s31;s33;s11;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42s43;s43;s45s47;s45;s47;s48;s50;s8;s7;/rC:.0001,-.0007,1.3153;.896,-.6226,.4649;-.8959,.6213,.4652;.0002,-.0008,2.8251;-.8384,.6292,3.4302;.8389,-.6308,3.43;.5539,-.3909,-.8499;-.5539,.3899,-.8498;-1.9907,1.4823,.9077;-2.2465,1.1327,1.9178;1.9912,-1.4832,.9072;2.2469,-1.1338,1.9174;1.5041,-2.9233,1.0346;2.3017,-3.5769,1.4151;.6648,-2.9512,1.7436;1.1489,-3.3185,.0709;-1.503,2.9221,1.0354;-2.3003,3.576,1.416;-.6637,2.9494,1.7444;-1.1476,3.3173,.0719;-3.2074,1.2685,.021;-3.8673,-.0086,.0324;-3.6832,2.2633,-.8021;-3.4466,-1.087,.8627;-4.994,-.213,-.8181;-4.8052,2.0584,-1.6422;-3.1937,3.238,-.8179;-4.1054,-2.2929,.8429;-2.5883,-.9678,1.5261;-5.6521,-1.4729,-.8153;-5.4439,.8476,-1.6529;-5.153,2.8731,-2.2806;-5.2191,-2.4928,-.0052;-3.765,-3.1036,1.4905;-6.5142,-1.6144,-1.4719;-6.3085,.6792,-2.2996;-5.7329,-3.4565,-.011;3.2078,-1.2686,.0206;3.8671,.0088,.0324;3.6842,-2.2629,-.8028;3.4459,1.0868,.863;4.9937,.214,-.818;4.806,-2.0573,-1.6428;3.1952,-3.2379,-.8189;4.1041,2.293,.8436;2.5876,.9669,1.5263;5.6512,1.4742,-.8148;5.4441,-.8461,-1.6531;5.1543,-2.8716,-2.2815;5.2177,2.4937,-.0044;3.7632,3.1033,1.4915;6.5132,1.6163,-1.4714;6.3087,-.6771,-2.2998;5.731,3.4576,-.0099;-1.1371,.7874,-1.6748;1.137,-.7883,-1.6751;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3276823 0.0851645 0.0773934</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1434 1434 1434 1434 1434 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.46219574482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.46275494450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000559199683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.67207513916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209320194663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.74655488697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074479747805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90488235229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158327465320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90736366178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002481309494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90768052220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000316860415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90777077872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090256522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778657561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015796893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778918195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002606339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778961506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000433110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778971064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778973229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778973872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778974123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778974257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778974328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778974382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778974403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1178.90778974402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1178.90778974</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7582</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.172101704221e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.148610760156e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.090042685372e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1572864000 LenX=  1568510770 LenY=  1566348400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7582</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="56">C N N B H H C C C H C H C H H H C H H H C C C C C C H C H C C H C H H H H C C C C C C H C H C C H C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="56">13 14 14 11 1 1 13 13 13 1 13 1 13 1 1 1 13 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 13 13 13 13 13 13 1 13 1 13 13 1 13 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="56">-0.03024 0.02896 0.02897 0.01192 -0.00720 -0.00720 -0.00495 -0.00494 -0.00538 0.00080 -0.00538 0.00080 0.00214 0.00006 -0.00020 -0.00005 0.00214 0.00006 -0.00021 -0.00005 0.00409 -0.00015 -0.00013 0.00256 0.00012 0.00011 0.00001 -0.00014 -0.00015 0.00001 0.00006 0.00000 0.00009 0.00002 0.00000 0.00002 0.00000 0.00410 -0.00015 -0.00013 0.00257 0.00012 0.00011 0.00001 -0.00014 -0.00015 0.00001 0.00006 0.00000 0.00009 0.00002 0.00000 0.00002 0.00000 -0.00063 -0.00063</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="56">-33.99274 9.35848 9.36062 17.10180 -32.19339 -32.19399 -5.55947 -5.55873 -6.04768 3.57345 -6.04492 3.57073 2.40578 0.28560 -0.91608 -0.24276 2.40285 0.28465 -0.91713 -0.24303 4.59877 -0.16638 -0.14253 2.88205 0.13326 0.11955 0.03205 -0.16176 -0.66197 0.00632 0.06860 0.02007 0.09563 0.07277 0.02169 0.08188 0.00442 4.60393 -0.16631 -0.14179 2.89153 0.13364 0.11978 0.03212 -0.16275 -0.66785 0.00632 0.06883 0.02016 0.09589 0.07308 0.02177 0.08187 0.00446 -2.81421 -2.81359</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="56">-12.12946 3.33934 3.34010 6.10235 -11.48740 -11.48762 -1.98376 -1.98349 -2.15796 1.27509 -2.15698 1.27412 0.85844 0.10191 -0.32688 -0.08662 0.85740 0.10157 -0.32725 -0.08672 1.64095 -0.05937 -0.05086 1.02839 0.04755 0.04266 0.01143 -0.05772 -0.23621 0.00226 0.02448 0.00716 0.03412 0.02597 0.00774 0.02922 0.00158 1.64280 -0.05934 -0.05059 1.03177 0.04769 0.04274 0.01146 -0.05807 -0.23831 0.00226 0.02456 0.00719 0.03422 0.02608 0.00777 0.02921 0.00159 -1.00418 -1.00396</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="56">-11.33876 3.12165 3.12237 5.70455 -10.73856 -10.73876 -1.85444 -1.85419 -2.01729 1.19197 -2.01637 1.19107 0.80248 0.09527 -0.30557 -0.08097 0.80150 0.09495 -0.30592 -0.08107 1.53398 -0.05550 -0.04754 0.96135 0.04445 0.03988 0.01069 -0.05396 -0.22081 0.00211 0.02288 0.00670 0.03190 0.02427 0.00724 0.02731 0.00147 1.53571 -0.05548 -0.04730 0.96451 0.04458 0.03995 0.01071 -0.05429 -0.22277 0.00211 0.02296 0.00673 0.03199 0.02438 0.00726 0.02731 0.00149 -0.93872 -0.93851</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="56">0.002740 0.015395 0.015519 0.000901 0.006157 0.006161 -0.002419 -0.002408 0.002229 0.004785 0.002231 0.004787 -0.002538 0.000333 -0.002936 -0.002086 -0.002529 0.000332 -0.002938 -0.002087 0.004423 0.002749 0.000591 0.004897 0.001099 0.000529 0.000156 0.001330 0.006611 0.000781 0.000504 0.000244 0.000889 0.000820 0.000457 0.000389 0.000431 0.004424 0.002749 0.000590 0.004902 0.001099 0.000530 0.000157 0.001329 0.006614 0.000781 0.000504 0.000245 0.000889 0.000819 0.000457 0.000389 0.000431 -0.000773 -0.000773</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="56">0.030510 0.212784 0.212664 0.134732 0.002884 0.002887 0.014240 0.014234 0.000224 -0.001739 0.000223 -0.001740 0.008621 0.001599 0.005548 0.002965 0.008611 0.001601 0.005552 0.002966 -0.003894 -0.001126 0.000060 -0.003804 -0.001000 -0.000637 0.000183 -0.000187 -0.004557 -0.000348 -0.000264 -0.000200 -0.000461 0.000204 -0.000289 -0.000305 -0.000088 -0.003897 -0.001125 0.000058 -0.003809 -0.001000 -0.000637 0.000181 -0.000185 -0.004561 -0.000347 -0.000265 -0.000201 -0.000461 0.000206 -0.000289 -0.000306 -0.000088 -0.002009 -0.002010</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="56">-0.033250 -0.228180 -0.228184 -0.135633 -0.009041 -0.009047 -0.011821 -0.011826 -0.002454 -0.003046 -0.002454 -0.003047 -0.006083 -0.001932 -0.002612 -0.000879 -0.006083 -0.001933 -0.002614 -0.000879 -0.000530 -0.001623 -0.000651 -0.001094 -0.000100 0.000108 -0.000339 -0.001143 -0.002053 -0.000433 -0.000240 -0.000044 -0.000428 -0.001023 -0.000168 -0.000083 -0.000343 -0.000527 -0.001623 -0.000648 -0.001093 -0.000099 0.000108 -0.000338 -0.001144 -0.002053 -0.000433 -0.000239 -0.000044 -0.000428 -0.001024 -0.000169 -0.000083 -0.000343 0.002782 0.002784</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="56">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="56">0.060698 0.329525 0.329567 0.199749 -0.001592 -0.001595 0.024031 0.024043 -0.006080 -0.005668 -0.006077 -0.005667 0.005178 -0.002417 -0.003199 -0.000958 0.005190 -0.002418 -0.003201 -0.000956 -0.002471 -0.000053 -0.000748 0.002450 0.000102 -0.000657 -0.001297 0.001740 0.004069 0.000490 0.000119 -0.000404 0.000600 0.001696 0.000212 -0.000072 0.000545 -0.002466 -0.000052 -0.000747 0.002456 0.000103 -0.000656 -0.001296 0.001742 0.004075 0.000491 0.000120 -0.000403 0.000601 0.001697 0.000212 -0.000072 0.000545 -0.000884 -0.000883</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="56">0.000002 0.002463 -0.002464 0.000009 -0.018975 0.018974 0.001482 -0.001490 0.001349 -0.000767 -0.001353 0.000765 -0.005241 0.000080 -0.002131 -0.000185 0.005252 -0.000080 0.002133 0.000184 0.003503 0.002213 0.001926 0.003737 0.000782 0.000404 0.000977 0.000896 0.004092 0.000788 0.001285 0.000478 0.000224 0.000300 0.000367 0.000428 0.000247 -0.003507 -0.002214 -0.001926 -0.003744 -0.000782 -0.000404 -0.000977 -0.000897 -0.004100 -0.000790 -0.001284 -0.000478 -0.000223 -0.000300 -0.000367 -0.000428 -0.000247 0.003989 -0.003989</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="56">0.000002 0.008626 -0.008627 0.000011 0.013521 -0.013519 0.002817 -0.002831 0.000221 -0.000035 -0.000217 0.000037 -0.004653 -0.000341 0.001059 0.002195 0.004659 0.000343 -0.001060 -0.002194 -0.000259 -0.000372 -0.001638 0.000819 0.000203 -0.000139 -0.000875 -0.000037 -0.000362 -0.000014 -0.000425 -0.000283 0.000310 0.000188 0.000082 -0.000072 0.000158 0.000257 0.000372 0.001638 -0.000823 -0.000204 0.000138 0.000875 0.000038 0.000359 0.000014 0.000424 0.000283 -0.000310 -0.000188 -0.000082 0.000071 -0.000158 -0.002759 0.002757</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.782 -0.6233 -0.0 -0.0 -0.0 1.0 0.6233 0.782 0.0</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0456 -0.0332 0.0789</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.125 -4.462 10.586</vector3>
                     <vector3 dictRef="g:coupling.g">-2.185 -1.592 3.777</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.043 -1.488 3.531</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6288 -0.4774 0.6137 -0.4981 0.3587 0.7894 0.597 0.8021 0.0122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2324 -0.2258 0.4582</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.962 -8.709 17.671</vector3>
                     <vector3 dictRef="g:coupling.g">-3.198 -3.108 6.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.989 -2.905 5.894</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6287 -0.4775 -0.6138 0.4981 -0.3589 0.7894 0.5972 0.802 -0.0122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2324 -0.2258 0.4582</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.962 -8.709 17.671</vector3>
                     <vector3 dictRef="g:coupling.g">-3.198 -3.108 6.306</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.989 -2.905 5.894</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8117 -0.5841 -1.0E-4 1.0E-4 -1.0E-4 1.0 0.5841 0.8117 0.0</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1428 -0.1356 0.2785</vector3>
                     <vector3 dictRef="g:coupling.mhz">-24.457 -23.222 47.679</vector3>
                     <vector3 dictRef="g:coupling.g">-8.727 -8.286 17.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-8.158 -7.746 15.904</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">B</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">11</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4636 -0.3564 0.8112 0.5634 0.8252 0.0405 0.6838 -0.4383 -0.5833</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 0.0025 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.779 1.313 12.466</vector3>
                     <vector3 dictRef="g:coupling.g">-4.917 0.468 4.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.596 0.438 4.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4635 0.3563 0.8113 0.5634 0.8252 -0.0405 0.6839 -0.4383 0.5832</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 0.0025 0.0234</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.779 1.313 12.466</vector3>
                     <vector3 dictRef="g:coupling.g">-4.917 0.469 4.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.596 0.438 4.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8114 -0.5818 0.0565 -0.0881 -0.0262 0.9958 0.5779 0.8129 0.0725</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0195 -0.012 0.0316</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.623 -1.614 4.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.936 -0.576 1.512</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.875 -0.538 1.413</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8112 -0.582 -0.0568 0.0886 0.0263 0.9957 0.578 0.8128 -0.0728</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0196 -0.012 0.0316</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.624 -1.615 4.239</vector3>
                     <vector3 dictRef="g:coupling.g">-0.936 -0.576 1.512</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.875 -0.539 1.414</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6249 0.6989 -0.3477 0.1594 0.3218 0.9333 0.7642 -0.6387 0.0897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0021 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.714 -0.288 1.002</vector3>
                     <vector3 dictRef="g:coupling.g">-0.255 -0.103 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.096 0.334</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4989 0.8431 0.2006 -0.051 -0.2025 0.978 0.8651 -0.4982 -0.058</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.003 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.722 -1.6 4.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.971 -0.571 1.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.908 -0.534 1.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6249 0.6988 0.348 -0.1591 -0.3225 0.9331 0.7643 -0.6385 -0.0903</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0021 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.714 -0.288 1.002</vector3>
                     <vector3 dictRef="g:coupling.g">-0.255 -0.103 0.358</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.096 0.334</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4988 0.8431 -0.201 0.0514 0.2027 0.9779 0.8652 -0.4981 0.0577</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.003 0.0081</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.722 -1.6 4.322</vector3>
                     <vector3 dictRef="g:coupling.g">-0.971 -0.571 1.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.908 -0.534 1.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5546 0.0536 0.8304 0.7295 -0.5112 -0.4543 0.4002 0.8578 -0.3226</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0029 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.326 -0.39 1.716</vector3>
                     <vector3 dictRef="g:coupling.g">-0.473 -0.139 0.612</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.442 -0.13 0.572</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2022 0.2264 0.9528 0.7673 0.568 -0.2978 -0.6086 0.7913 -0.0588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0015 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.065 -0.794 1.859</vector3>
                     <vector3 dictRef="g:coupling.g">-0.38 -0.283 0.663</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.355 -0.265 0.62</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7952 0.1795 0.5792 -0.5032 -0.3377 0.7955 -0.3383 0.924 0.1782</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0017 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.78 -0.914 3.694</vector3>
                     <vector3 dictRef="g:coupling.g">-0.992 -0.326 1.318</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.927 -0.305 1.232</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8907 0.3016 -0.3401 0.4285 -0.3074 0.8496 -0.1517 0.9025 0.4031</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0018 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.248 -0.942 2.191</vector3>
                     <vector3 dictRef="g:coupling.g">-0.445 -0.336 0.782</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.416 -0.314 0.731</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5546 -0.0535 0.8304 0.7291 -0.5122 0.4539 0.401 0.8572 0.3231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0029 0.0128</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.327 -0.39 1.717</vector3>
                     <vector3 dictRef="g:coupling.g">-0.474 -0.139 0.613</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.443 -0.13 0.573</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2026 -0.2268 0.9526 0.7673 0.5676 0.2983 -0.6084 0.7914 0.0591</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0015 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.066 -0.794 1.859</vector3>
                     <vector3 dictRef="g:coupling.g">-0.38 -0.283 0.663</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.355 -0.265 0.62</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7952 0.1793 -0.5793 0.5033 0.3377 0.7954 -0.3383 0.924 -0.1783</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0017 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.782 -0.915 3.697</vector3>
                     <vector3 dictRef="g:coupling.g">-0.993 -0.326 1.319</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.928 -0.305 1.233</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8909 0.3011 0.34 -0.4283 0.3076 0.8497 -0.1513 0.9026 -0.403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0018 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.248 -0.942 2.191</vector3>
                     <vector3 dictRef="g:coupling.g">-0.445 -0.336 0.782</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.416 -0.314 0.731</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3322 0.917 -0.2207 -0.347 0.3364 0.8754 0.8771 -0.2142 0.43</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.002 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.634 -0.271 0.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.226 -0.097 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.212 -0.09 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3707 0.2124 0.9041 0.1185 0.9764 -0.1808 0.9212 -0.0402 0.3871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0011 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.351 -0.143 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.051 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.048 0.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4151 0.4069 0.8137 0.6437 0.7634 -0.0535 0.643 -0.5016 0.5788</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -5.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.061 0.39</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.022 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.02 0.13</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2828 0.9557 0.0816 -0.3784 -0.1893 0.9061 0.8814 0.2254 0.4152</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0028 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.598 -0.379 0.977</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 -0.135 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.126 0.326</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0428 0.969 -0.2434 -0.4496 0.2362 0.8614 0.8922 0.0725 0.4458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.14 -0.061 0.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.022 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.02 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4187 0.9072 -0.0414 -0.3676 0.211 0.9058 0.8304 -0.364 0.4218</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -1.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.125 -0.012 0.137</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.004 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.004 0.046</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7756 0.4836 -0.4056 0.027 0.6166 0.7868 0.6306 -0.6212 0.4652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.62 -0.529 1.149</vector3>
                     <vector3 dictRef="g:coupling.g">-0.221 -0.189 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.207 -0.176 0.383</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4927 0.5405 0.682 0.2471 -0.6646 0.7052 0.8344 0.5159 0.1939</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -8.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.244 -0.107 0.351</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.038 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.036 0.117</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3817 0.8291 0.4086 -0.1605 -0.4948 0.854 0.9102 0.2604 0.322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0026 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.526 -1.394 4.92</vector3>
                     <vector3 dictRef="g:coupling.g">-1.258 -0.497 1.756</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.176 -0.465 1.641</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4768 0.4213 0.7715 -0.0318 0.8688 -0.4941 0.8785 0.2601 0.4008</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.124 -0.048 0.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.017 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.016 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5457 0.3539 0.7596 0.2875 0.9305 -0.227 0.7871 -0.0945 0.6095</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -1.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.017 0.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.006 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.006 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5079 0.8614 0.0018 -0.4611 0.2702 0.8452 0.7276 -0.4301 0.5344</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.211 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.075 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.07 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2201 0.8222 -0.5249 -0.356 0.4333 0.828 0.9082 0.3691 0.1973</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.049 0.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.017 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.016 0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6371 0.7194 0.2766 0.0997 -0.2789 0.9551 0.7643 0.6361 0.106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.654 -0.559 1.213</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.199 0.433</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.186 0.404</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4294 0.7355 0.5241 -0.1787 -0.638 0.749 0.8853 0.228 0.4054</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.189 -0.174 0.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.062 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.058 0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3766 0.5508 0.7449 0.3562 0.8283 -0.4324 0.8552 -0.1025 0.5081</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.159 0.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.057 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.053 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5117 0.8539 -0.0949 -0.2533 -0.0444 0.9664 0.821 0.5186 0.239</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.231 -0.221 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.079 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.074 0.151</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3318 0.9171 0.221 0.3476 -0.3367 0.8751 0.877 -0.2136 -0.4304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.002 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.634 -0.271 0.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.226 -0.097 0.323</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.212 -0.09 0.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3709 -0.2125 0.9041 0.1184 0.9763 0.1809 0.9211 -0.0399 -0.3873</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0011 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.351 -0.143 0.494</vector3>
                     <vector3 dictRef="g:coupling.g">-0.125 -0.051 0.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.117 -0.048 0.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4151 -0.4075 0.8134 0.6437 0.7634 0.0539 0.6429 -0.5013 -0.5792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -5.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.329 -0.061 0.39</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.022 0.139</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.02 0.13</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2828 0.9558 -0.0807 0.3789 0.1886 0.906 0.8812 0.2257 -0.4154</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0028 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.599 -0.38 0.979</vector3>
                     <vector3 dictRef="g:coupling.g">-0.214 -0.136 0.349</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.2 -0.127 0.327</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0425 0.9689 0.2436 0.4499 -0.2363 0.8613 0.8921 0.073 -0.446</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.14 -0.061 0.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.022 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.047 -0.02 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4183 0.9073 0.0417 0.3678 -0.2112 0.9056 0.8305 -0.3635 -0.4221</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -1.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.125 -0.012 0.137</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.004 0.049</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.004 0.046</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7755 0.4837 0.4058 -0.0269 -0.6168 0.7866 0.6308 -0.6209 -0.4653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.62 -0.529 1.149</vector3>
                     <vector3 dictRef="g:coupling.g">-0.221 -0.189 0.41</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.207 -0.176 0.383</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4928 -0.5402 0.6822 -0.2476 0.6646 0.705 0.8342 0.5163 -0.1938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -8.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.245 -0.106 0.351</vector3>
                     <vector3 dictRef="g:coupling.g">-0.087 -0.038 0.125</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.036 0.117</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.382 0.829 -0.4085 0.1608 0.4949 0.8539 0.9101 0.2605 -0.3224</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0066 -0.0026 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.53 -1.396 4.926</vector3>
                     <vector3 dictRef="g:coupling.g">-1.26 -0.498 1.758</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.177 -0.466 1.643</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4771 -0.421 0.7715 -0.0323 0.8688 0.494 0.8783 0.2606 -0.4009</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -4.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.125 -0.048 0.173</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.017 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.016 0.058</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5459 -0.3541 0.7593 0.2873 0.9305 0.2274 0.7871 -0.094 -0.6097</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -1.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.017 0.199</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.006 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.006 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5076 0.8616 -0.0016 0.4613 -0.2702 0.8451 0.7277 -0.4297 -0.5346</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.234 -0.211 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.075 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.07 0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2204 0.822 0.5252 0.356 -0.4335 0.8279 0.9081 0.3694 -0.1971</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.11 -0.049 0.159</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.017 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.037 -0.016 0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6375 0.7192 -0.2763 -0.0997 0.2786 0.9552 0.764 0.6365 -0.1059</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.654 -0.559 1.213</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 -0.199 0.433</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 -0.186 0.405</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.43 0.7343 -0.5252 0.1777 0.6392 0.7483 0.8852 0.2285 -0.4053</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.189 -0.174 0.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.062 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.058 0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3766 -0.5514 0.7444 0.3561 0.828 0.4331 0.8552 -0.102 -0.5082</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.188 -0.16 0.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.067 -0.057 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.063 -0.053 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5119 0.8537 0.096 0.2537 0.0435 0.9663 0.8207 0.519 -0.2389</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.231 -0.221 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.079 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.074 0.151</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5764 0.575 0.5807 0.6506 0.7529 -0.0997 0.4945 -0.3203 0.808</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0024 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.086 -1.285 3.37</vector3>
                     <vector3 dictRef="g:coupling.g">-0.744 -0.458 1.203</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.696 -0.429 1.124</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT68527.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-07-12T16:29:33.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1192">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1191">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="103">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-BERON206</scalar>
                           <formula concise="C 27.0 H 26.0 B 1.0 N 2.0" formalCharge="0">
                              <atomArray count="27.0 26.0 1.0 2.0" elementType="C H B N"/>
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