<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns: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 09</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">Gen</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">b3lyp</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gen</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=GD3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=acetonitrile)integral(ultrafine)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="3">
               <atomArray>
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                        z3="-1.78998"/>
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                        x3="2.2625"
                        y3="-2.85319"
                        z3="-2.89227"/>
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                        x3="1.56701"
                        y3="-2.91821"
                        z3="-4.09931"/>
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                        x3="0.28148"
                        y3="-2.38047"
                        z3="-4.16994"/>
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                        z3="-3.02716"/>
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                        z3="-1.86627"/>
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                        x3="-5.30103"
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                        x3="-6.87959"
                        y3="1.09369"
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                        x3="-0.41299"
                        y3="-0.54626"
                        z3="-0.46047"/>
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                        z3="1.2162"/>
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                        x3="4.56888"
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                        z3="1.70051"/>
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                        x3="2.99902"
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                        y3="-3.16482"
                        z3="3.05242"/>
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                        y3="-2.8418"
                        z3="3.63889"/>
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                        y3="-3.02923"
                        z3="4.71892"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a70" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a40 a72" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a52" order="S"/>
                  <bond atomRefs2="a42 a48" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
                  <bond atomRefs2="a43 a56" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a71" order="S"/>
                  <bond atomRefs2="a58 a66" order="S"/>
                  <bond atomRefs2="a58 a67" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a71" order="S"/>
                  <bond atomRefs2="a59 a65" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a70" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a69" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
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               <formula concise="C26H36CuN3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">513.8406999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">3</scalar>
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               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9N2O.C9H18NO3.C5H9O2.Cu/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;1-9(2,3)8(11)13-14-10-4-6-12-7-5-10;1-5(2,3)4(6)7;/h1-9H;4-7H2,1-3H3;1-3H3;/q-2;;-1;+3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,19,3,2,15,16,4,1,14,5,11,6,13,12;28,32,36,60,61,59,58,27,26,70,41,71,40,72;44,48,52,43,42,56,57;25/E:(2,3)(6,7);(1,2,3)(4,5)(6,7);(1,2,3)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1;8.3,11.1,14.2;4.3,6.1,7-1;/rA:72C3C3C3C3C3NHHHHC3O1NC3C3C3C3HC3HC3HHHCuCC3CHHHCHHHCHHHOO1CC3CHHHCHHHCHHHO1OCCCCHHHHHHHHN4OH2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s6s13;;s26;s26;s28;s28;s28;s26;s32;s32;s32;s26;s36;s36;s36;s27;s27;;s42;s42;s44;s44;s44;s42;s48;s48;s48;s42;s52;s52;s52;s43;s25s43;;;s59;s58;s60;s60;s59;s59;s58;s58;s61;s61;s25s60s61;s58s59;s40s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-185866.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=28</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=90GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p b3lyp gen EmpiricalDispersion=GD3 scrf=(smd,solvent=acetonitrile) i</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,25=1,30=1,70=32201,72=2,74=-5,75=-5,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">ts-h-morph-t_sp</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="72">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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="72">12 12 12 12 12 14 1 1 1 1 12 16 14 12 12 12 12 1 12 1 12 1 1 1 63 12 12 12 1 1 1 12 1 1 1 12 1 1 1 16 16 12 12 12 1 1 1 12 1 1 1 12 1 1 1 16 16 12 12 12 12 1 1 1 1 1 1 1 1 14 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="72">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 62.9295992 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="72">0 0 0 0 0 2 1 1 1 1 0 0 2 0 0 0 0 1 0 1 0 1 1 1 3 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="72">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 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 /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </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="8">NBasis= 1622 RedAO= T EigKep= 2.90D-05 NBF= 1622</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1622 1.00D-06 EigRej= -1.00D+00 NBFU= 1622</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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="72">25 6 13 70 1 2 3 4 5 11 14 15 16 17 19 21 26 27 28 32 36 42 43 44 48 52 58 59 60 61 7 8 9 10 18 20 22 23 24 29 30 31 33 34 35 37 38 39 45 46 47 49 50 51 53 54 55 62 63 64 65 66 67 68 69 72 12 40 41 56 57 71</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">cc-pVTZ</scalar>
                     </module>
                     <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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">185</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">1414</scalar>
                           </list>
                        </list>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">72</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">72</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">72</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">T</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1103656720</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM (using non-symmetric T matrix)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="3">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.656126"
                                 y3="-2.248912"
                                 z3="-1.789975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.262502"
                                 y3="-2.853185"
                                 z3="-2.892267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.567013"
                                 y3="-2.918206"
                                 z3="-4.099309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.281484"
                                 y3="-2.380466"
                                 z3="-4.169944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.262214"
                                 y3="-1.79991"
                                 z3="-3.027164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.418005"
                                 y3="-1.742756"
                                 z3="-1.866269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.017883"
                                 y3="-3.377851"
                                 z3="-4.973656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="2.149864"
                                 y3="-2.120741"
                                 z3="-0.830816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.266981"
                                 y3="-3.252361"
                                 z3="-2.798157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.304716"
                                 y3="-2.404448"
                                 z3="-5.081175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.652215"
                                 y3="-1.227636"
                                 z3="-3.036015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.342908"
                                 y3="-1.28772"
                                 z3="-4.05637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.043079"
                                 y3="-0.760324"
                                 z3="-1.800005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.304156"
                                 y3="-0.25204"
                                 z3="-1.607199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.034219"
                                 y3="0.489071"
                                 z3="-2.581479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.899305"
                                 y3="-0.468336"
                                 z3="-0.330588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.301032"
                                 y3="0.968153"
                                 z3="-2.280373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.581099"
                                 y3="0.693454"
                                 z3="-3.541923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.177107"
                                 y3="-0.005811"
                                 z3="-0.057171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.338424"
                                 y3="-1.043347"
                                 z3="0.398513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.884366"
                                 y3="0.71866"
                                 z3="-1.028253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.842911"
                                 y3="1.547577"
                                 z3="-3.022397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.626545"
                                 y3="-0.201862"
                                 z3="0.911782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.879587"
                                 y3="1.093694"
                                 z3="-0.808608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cu"
                                 id="a25"
                                 x3="-0.412994"
                                 y3="-0.546256"
                                 z3="-0.460469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.440312"
                                 y3="1.67938"
                                 z3="-0.174354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.946768"
                                 y3="1.33031"
                                 z3="-0.093981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.139152"
                                 y3="0.717982"
                                 z3="-1.14705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.695735"
                                 y3="0.770486"
                                 z3="-2.145762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.201928"
                                 y3="0.97697"
                                 z3="-1.225779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.053879"
                                 y3="-0.311744"
                                 z3="-0.787173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.0911"
                                 y3="1.586983"
                                 z3="1.216205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.15922"
                                 y3="1.825442"
                                 z3="1.140753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.632298"
                                 y3="2.288593"
                                 z3="1.919165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.982847"
                                 y3="0.574316"
                                 z3="1.616713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.519635"
                                 y3="3.129237"
                                 z3="-0.703751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.063977"
                                 y3="3.214602"
                                 z3="-1.697433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.007795"
                                 y3="3.8252"
                                 z3="-0.029098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.568877"
                                 y3="3.438594"
                                 z3="-0.782387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a40"
                                 x3="1.339972"
                                 y3="1.692031"
                                 z3="0.998079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a41"
                                 x3="1.359197"
                                 y3="0.798131"
                                 z3="-1.056741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="1.58252"
                                 y3="-1.772512"
                                 z3="3.224041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a43"
                                 x3="1.480635"
                                 y3="-1.495724"
                                 z3="1.700511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a44"
                                 x3="2.999024"
                                 y3="-2.242958"
                                 z3="3.585454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.74607"
                                 y3="-1.487107"
                                 z3="3.32536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.068622"
                                 y3="-2.441245"
                                 z3="4.662698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.259615"
                                 y3="-3.164823"
                                 z3="3.052419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a48"
                                 x3="0.556605"
                                 y3="-2.841803"
                                 z3="3.638892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.614105"
                                 y3="-3.029227"
                                 z3="4.718921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.461942"
                                 y3="-2.52523"
                                 z3="3.396814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.74624"
                                 y3="-3.792038"
                                 z3="3.122989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a52"
                                 x3="1.277269"
                                 y3="-0.448127"
                                 z3="3.955149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.960516"
                                 y3="0.346821"
                                 z3="3.634615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.254801"
                                 y3="-0.115947"
                                 z3="3.754763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.386935"
                                 y3="-0.577344"
                                 z3="5.03967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a56"
                                 x3="2.520033"
                                 y3="-1.376584"
                                 z3="1.026563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a57"
                                 x3="0.275573"
                                 y3="-1.387416"
                                 z3="1.249146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="-2.091876"
                                 y3="3.293153"
                                 z3="0.752893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-1.544778"
                                 y3="2.135809"
                                 z3="2.731969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-1.761153"
                                 y3="0.888073"
                                 z3="1.837574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a61"
                                 x3="-1.58385"
                                 y3="2.175104"
                                 z3="-0.183862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="-1.402695"
                                 y3="-0.014558"
                                 z3="2.333788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-2.836036"
                                 y3="0.764318"
                                 z3="1.635769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-0.64696"
                                 y3="2.013703"
                                 z3="3.345335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.411317"
                                 y3="2.268228"
                                 z3="3.399416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-3.160447"
                                 y3="3.152001"
                                 z3="0.980449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-1.975763"
                                 y3="4.272878"
                                 z3="0.281164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-2.426402"
                                 y3="1.843166"
                                 z3="-0.815987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-0.797317"
                                 y3="2.529136"
                                 z3="-0.859568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a70"
                                 x3="-1.050293"
                                 y3="1.051391"
                                 z3="0.579777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a71"
                                 x3="-1.328492"
                                 y3="3.313146"
                                 z3="1.953189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="0.232144"
                                 y3="1.400895"
                                 z3="0.875301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a70" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a35" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a40 a72" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a52" order="S"/>
                           <bond atomRefs2="a42 a48" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a43 a57" order="S"/>
                           <bond atomRefs2="a43 a56" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a48 a51" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a58 a61" order="S"/>
                           <bond atomRefs2="a58 a71" order="S"/>
                           <bond atomRefs2="a58 a66" order="S"/>
                           <bond atomRefs2="a58 a67" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a71" order="S"/>
                           <bond atomRefs2="a59 a65" order="S"/>
                           <bond atomRefs2="a59 a64" order="S"/>
                           <bond atomRefs2="a60 a70" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a62" order="S"/>
                           <bond atomRefs2="a61 a70" order="S"/>
                           <bond atomRefs2="a61 a68" order="S"/>
                           <bond atomRefs2="a61 a69" order="S"/>
                           <bond atomRefs2="a70 a72" order="S"/>
                        </bondArray>
                        <formula concise="C26H36CuN3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">513.8406999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9N2O.C9H18NO3.C5H9O2.Cu/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;1-9(2,3)8(11)13-14-10-4-6-12-7-5-10;1-5(2,3)4(6)7;/h1-9H;4-7H2,1-3H3;1-3H3;/q-2;;-1;+3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,19,3,2,15,16,4,1,14,5,11,6,13,12;28,32,36,60,61,59,58,27,26,70,41,71,40,72;44,48,52,43,42,56,57;25/E:(2,3)(6,7);(1,2,3)(4,5)(6,7);(1,2,3)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13-1,14-1,15.1;8.3,11.1,14.2;4.3,6.1,7-1;/rA:72C3C3C3C3C3NHHHHC3O1NC3C3C3C3HC3HC3HHHCuCC3CHHHCHHHCHHHOO1CC3CHHHCHHHCHHHO1OCCCCHHHHHHHHN4OH2/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s6s13;;s26;s26;s28;s28;s28;s26;s32;s32;s32;s26;s36;s36;s36;s27;s27;;s42;s42;s44;s44;s44;s42;s48;s48;s48;s42;s52;s52;s52;s43;s25s43;;;s59;s58;s60;s60;s59;s59;s58;s58;s61;s61;s25s60s61;s58s59;s40s70;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1300538 0.0963845 0.0783805</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= 1779 1779 1780 1783 1783 MxSgAt= 72 MxSgA2= 72.</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">1</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">-3259.43276997714</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3262.33780269123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.905032714085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3262.38767561179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049872920566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3257.37321111208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.014464499711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.37483571553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.001624603450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3266.07053876044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.304296955090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3267.18802293943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.117484178989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3268.91879623621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.730773296777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.21965057032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300854334113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.37824366447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158593094153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.38941544252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011171778046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.41686685365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027451411135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42225753081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005390677161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42301276427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000755233455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42332062351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307859244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42338134580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060722288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42339767372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016327918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42342068228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023008555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42346331270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042630427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42349073093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027418229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42353606352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045332585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42357766991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041606398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42363095502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053285108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42358008543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050869590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42341341381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000166671625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42322339663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000190017174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42325981411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036417481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42336193230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102118189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42342205042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060118113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42341518857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006861841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42345447866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039290087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42348184602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027367360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42348796797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006121951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42349261135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004643374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42350057743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007966084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42324936132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000251216108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42354453199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295170665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42358838933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043857346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42361394838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025559044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42352293845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091009928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42345558372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067354733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42318327118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000272312533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42351641864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333147453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42348573704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030681593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42348978404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004046995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42349396787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004183830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42349792360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003955734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42349992460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002000999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42349778906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002135539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42337955811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000118230955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42302294781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000356610293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42333389223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000310944415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42330705923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000026833000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42334995184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042892614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42335674024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006788398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42331986358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036876660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42330274862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017114966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42330182373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000924891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42333778997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035966241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42333971324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001923274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42334422752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004514282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42340030712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056079600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42343909018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038783053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3269.42343171813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007372048</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">-3269.42343172</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">65</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">2.0141</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.255994268773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.814371860623e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.407423002980e+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">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=    10325355 IEndB=    10325355 NGot= 12079595520 MDV= 12072695040</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 12072695040 LenY= 12069274390</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0141</scalar>
               </module>
               <module cmlx:templateRef="l508">
                  <scalar dataType="xsd:string" dictRef="g:l508.type">Direct</scalar>
                  <array dataType="xsd:double" dictRef="cc:eener" size="16">-3269.42342031804 -3269.42420657965 -3269.42426263745 -3269.42508093195 -3269.42525482931 -3269.42532864660 -3269.42623681317 -3269.42637637773 -3269.42647163104 -3269.42654897926 -3269.42780423947 -3269.42797690540 -3269.42896850266 -3269.42909617745 -3269.42935026990 -3269.42935684973</array>
                  <array dataType="xsd:double" dictRef="g:l508.deltaee" size="15">-0.000786261608 -0.000056057797 -0.000818294506 -0.000173897355 -0.000073817293 -0.000908166570 -0.000139564560 -0.000095253314 -0.000077348217 -0.001255260207 -0.000172665928 -0.000991597261 -0.000127674792 -0.000254092454 -0.000006579827</array>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3269.42935685</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">2.0120</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="72">C C C C C N H H H H C O N C C C C H C H C H H H Cu C C C H H H C H H H C H H H O O C C C H H H C H H H C H H H O O C C C C H H H H H H H H N O H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="72">13 13 13 13 13 14 1 1 1 1 13 17 14 13 13 13 13 1 13 1 13 1 1 1 63 13 13 13 1 1 1 13 1 1 1 13 1 1 1 17 17 13 13 13 1 1 1 13 1 1 1 13 1 1 1 17 17 13 13 13 13 1 1 1 1 1 1 1 1 14 17 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="72">0.00008 0.00329 -0.00030 0.00116 -0.00183 0.10978 0.00012 0.00122 0.00025 0.00049 -0.00807 0.00439 0.09483 -0.00892 0.00552 0.00370 -0.00623 -0.00138 -0.00581 -0.00170 0.00499 0.00073 0.00068 -0.00209 0.07646 0.00552 -0.00643 -0.00031 -0.00002 0.00041 0.00005 -0.00046 0.00012 0.00001 0.00005 -0.00051 0.00002 0.00003 0.00030 0.00336 0.01377 0.00305 -0.00277 0.00049 -0.00001 0.00024 0.00002 0.00008 -0.00003 0.00001 0.00001 -0.00012 0.00002 0.00001 0.00011 0.00116 0.03509 0.00422 0.01003 -0.00871 -0.00842 0.00109 0.01467 0.00081 0.00041 0.00048 0.00080 0.01754 0.00469 0.12510 0.00296 -0.00542</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="72">0.04514 1.84928 -0.16786 0.65006 -1.02672 17.73500 0.25857 2.72324 0.56212 1.08817 -4.53857 -1.33085 15.31920 -5.01362 3.10278 2.07893 -3.50330 -3.08064 -3.26505 -3.78957 2.80393 1.63771 1.51926 -4.66322 45.34326 3.10252 -3.61351 -0.17444 -0.04824 0.90774 0.10941 -0.26081 0.26556 0.03084 0.11948 -0.28568 0.04015 0.07234 0.66734 -1.01935 -4.17468 1.71245 -1.55875 0.27512 -0.01480 0.54548 0.03959 0.04413 -0.06134 0.03042 0.01187 -0.06590 0.03548 0.01715 0.24937 -0.35096 -10.63675 2.37455 5.63902 -4.89446 -4.73271 2.42788 32.79486 1.80878 0.92135 1.07444 1.79225 39.20366 10.48132 20.21060 -0.89690 -12.11385</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="72">0.01611 0.65987 -0.05990 0.23196 -0.36636 6.32829 0.09227 0.97172 0.20058 0.38829 -1.61947 -0.47488 5.46627 -1.78898 1.10715 0.74181 -1.25007 -1.09925 -1.16505 -1.35221 1.00051 0.58438 0.54211 -1.66395 16.17960 1.10705 -1.28939 -0.06225 -0.01721 0.32390 0.03904 -0.09306 0.09476 0.01100 0.04263 -0.10194 0.01433 0.02581 0.23812 -0.36373 -1.48963 0.61104 -0.55620 0.09817 -0.00528 0.19464 0.01413 0.01575 -0.02189 0.01086 0.00424 -0.02352 0.01266 0.00612 0.08898 -0.12523 -3.79546 0.84730 2.01214 -1.74646 -1.68875 0.86633 11.70202 0.64542 0.32876 0.38339 0.63952 13.98884 3.74000 7.21164 -0.32004 -4.32252</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="72">0.01506 0.61685 -0.05599 0.21684 -0.34248 5.91576 0.08625 0.90838 0.18750 0.36297 -1.51390 -0.44393 5.10994 -1.67236 1.03498 0.69346 -1.16858 -1.02759 -1.08910 -1.26407 0.93529 0.54628 0.50677 -1.55548 15.12488 1.03489 -1.20534 -0.05819 -0.01609 0.30279 0.03649 -0.08700 0.08858 0.01029 0.03985 -0.09529 0.01339 0.02413 0.22260 -0.34002 -1.39252 0.57121 -0.51994 0.09177 -0.00494 0.18195 0.01321 0.01472 -0.02046 0.01015 0.00396 -0.02198 0.01184 0.00572 0.08318 -0.11707 -3.54804 0.79206 1.88097 -1.63262 -1.57866 0.80985 10.93919 0.60334 0.30733 0.35839 0.59783 13.07693 3.49619 6.74153 -0.29918 -4.04074</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="72">0.013498 -0.003683 0.001471 -0.003741 -0.003432 -0.044249 -0.000048 0.006944 0.001794 -0.000704 0.000478 -0.148867 -0.088914 0.002078 -0.023772 -0.048096 0.017185 -0.003940 0.017526 0.002045 -0.038885 0.001409 0.003461 0.011067 -0.493287 0.025612 0.013582 0.003456 0.002868 0.002218 0.003771 0.002587 0.001867 0.002204 0.002687 0.001196 0.000634 0.000539 0.001074 0.299721 0.134485 -0.004266 0.007906 0.000981 0.000945 -0.000055 0.000335 -0.001807 -0.000977 -0.002336 -0.001401 -0.001252 -0.000314 -0.002448 -0.000797 0.011399 -0.153482 -0.011359 -0.021980 0.016329 0.010758 -0.006699 0.009954 -0.001830 -0.000372 0.001772 -0.003240 0.003482 -0.007681 0.126197 -0.012548 0.064517</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="72">-0.009867 0.006106 -0.005203 -0.002663 -0.010328 -0.043327 -0.000518 -0.001925 -0.000479 -0.001700 -0.036525 0.240302 0.254264 0.037928 0.039762 0.070290 -0.030868 -0.003818 -0.030822 -0.002895 0.100777 -0.002117 -0.002294 -0.001189 0.143470 -0.011900 -0.011057 -0.002528 -0.001997 -0.001123 -0.001518 -0.001666 -0.001020 -0.001331 -0.001679 0.000610 0.000396 0.001215 -0.000017 -0.139894 -0.054846 -0.005729 -0.009441 -0.001213 -0.000993 -0.000605 -0.000200 -0.000113 -0.000313 -0.000480 0.000909 -0.001778 -0.001761 -0.002420 -0.001125 -0.010888 -0.077358 0.015518 0.017890 -0.015783 0.002970 -0.003837 -0.009377 -0.002783 -0.002178 0.001330 0.005495 0.000886 0.007680 0.067026 0.011264 -0.026632</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="72">-0.003631 -0.002423 0.003733 0.006404 0.013759 0.087576 0.000566 -0.005020 -0.001315 0.002403 0.036047 -0.091435 -0.165350 -0.040006 -0.015990 -0.022194 0.013683 0.007759 0.013296 0.000850 -0.061892 0.000707 -0.001167 -0.009878 0.349816 -0.013712 -0.002525 -0.000929 -0.000872 -0.001095 -0.002253 -0.000922 -0.000847 -0.000873 -0.001008 -0.001806 -0.001030 -0.001754 -0.001057 -0.159827 -0.079639 0.009995 0.001536 0.000233 0.000048 0.000660 -0.000135 0.001920 0.001290 0.002816 0.000493 0.003030 0.002074 0.004868 0.001922 -0.000511 0.230841 -0.004159 0.004090 -0.000547 -0.013729 0.010536 -0.000577 0.004614 0.002550 -0.003102 -0.002255 -0.004367 0.000001 -0.193224 0.001285 -0.037884</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="72">-0.015915 -0.001756 -0.004872 -0.000097 -0.003465 -0.043189 -0.000893 -0.007080 -0.002032 -0.000905 -0.012419 0.069115 0.299380 0.028331 0.057320 0.056243 -0.023464 0.001315 -0.029761 0.002884 0.087975 -0.001442 -0.001486 -0.004050 -2.000871 0.011171 0.005137 0.000073 0.001026 0.000584 -0.000354 0.001342 0.000749 0.001691 0.000117 0.002721 0.002132 0.002379 0.001425 0.089024 0.090279 -0.001272 -0.002281 -0.001398 -0.000545 -0.000534 -0.001263 -0.000826 -0.000320 0.000015 -0.000831 -0.000438 0.000096 -0.000551 -0.000232 -0.005466 0.002538 -0.005202 0.008119 0.015748 0.002669 -0.000402 -0.001114 -0.000586 -0.000963 -0.004370 -0.001625 -0.003285 0.001188 0.319164 0.014140 0.028895</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="72">-0.004072 -0.005011 -0.000958 -0.005053 0.003827 -0.120039 -0.000822 -0.000188 -0.001074 -0.000817 -0.002941 -0.041830 0.088369 0.003084 0.046319 0.028124 -0.008776 -0.000664 -0.011002 0.002687 0.034037 -0.000653 -0.000438 -0.002659 -0.127255 -0.005452 -0.000225 -0.002622 -0.002098 -0.000540 -0.000569 0.001825 0.000688 0.001904 0.001909 -0.000713 -0.001026 -0.000181 -0.000336 0.056554 -0.048335 0.005714 0.011502 0.002491 0.001624 0.001045 0.001219 0.001103 0.000538 -0.000136 0.000872 0.002213 0.002826 0.001904 0.001231 0.001567 -0.021978 -0.002155 0.004665 -0.002913 0.030527 -0.004235 -0.005068 0.002493 -0.003731 -0.001891 -0.000139 0.010983 -0.002844 0.264185 0.013462 0.018936</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="72">0.007762 0.005230 0.004424 0.002263 0.011117 0.088183 0.001138 0.000973 0.000977 0.002302 0.006665 -0.118608 -0.070157 0.002868 0.061699 0.085617 -0.019386 -0.004002 -0.020223 -0.005375 0.073518 -0.001323 -0.001314 0.005036 2.509634 -0.001070 0.005515 0.000787 -0.000065 0.000127 0.000328 0.001169 0.000258 0.001068 -0.000077 -0.000628 -0.001142 -0.000141 -0.000240 0.010253 -0.019927 -0.002708 -0.001792 -0.001194 -0.000536 -0.000691 -0.000875 -0.002780 -0.001440 -0.003425 -0.002340 -0.000272 0.000139 -0.000387 -0.000323 0.002790 -0.158704 0.018093 0.034277 0.011417 0.003384 -0.004303 0.001713 0.003949 0.003825 0.002633 -0.000346 0.001635 -0.007317 0.363824 0.030712 0.014462</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">0.3765 0.8678 -0.3243 0.3764 0.1766 0.9095 0.8465 -0.4645 -0.2601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0197 -0.0038 0.0235</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.64 -0.511 3.151</vector3>
                     <vector3 dictRef="g:coupling.g">-0.942 -0.182 1.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.881 -0.171 1.051</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">0.6802 -0.1735 0.7122 0.6745 0.5288 -0.5153 -0.2872 0.8309 0.4767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0085 -0.0012 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.138 -0.165 1.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 -0.059 0.465</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 -0.055 0.435</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</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">0.3905 0.877 -0.2801 0.7654 -0.1402 0.6281 -0.5115 0.4596 0.726</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 0.0016 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.179 0.212 0.967</vector3>
                     <vector3 dictRef="g:coupling.g">-0.421 0.076 0.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.393 0.071 0.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">0.8815 -0.2459 0.4031 0.2977 0.9521 -0.0702 -0.3665 0.1819 0.9125</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0029 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.808 -0.384 1.192</vector3>
                     <vector3 dictRef="g:coupling.g">-0.288 -0.137 0.425</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.27 -0.128 0.398</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</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">0.3404 0.8672 -0.3635 0.934 -0.3563 0.0245 0.1082 0.3479 0.9313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0163 -0.002 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.194 -0.27 2.463</vector3>
                     <vector3 dictRef="g:coupling.g">-0.783 -0.096 0.879</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.732 -0.09 0.822</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</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">0.8065 -0.1955 0.558 0.3665 0.9059 -0.2123 -0.4639 0.3757 0.8022</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1168 -0.0815 0.1983</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.506 -3.142 7.648</vector3>
                     <vector3 dictRef="g:coupling.g">-1.608 -1.121 2.729</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.503 -1.048 2.551</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">0.3645 0.8616 -0.3533 0.7814 -0.0766 0.6194 -0.5066 0.5018 0.7011</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -6.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.727 -0.326 1.053</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.116 0.376</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.109 0.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</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">0.3979 0.7582 -0.5166 0.2812 0.4352 0.8553 0.8733 -0.4855 -0.04</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0063 -0.0046 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.363 -2.447 5.81</vector3>
                     <vector3 dictRef="g:coupling.g">-1.2 -0.873 2.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.122 -0.816 1.938</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</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">-0.1581 -0.6757 0.72 0.5543 0.5427 0.631 0.8172 -0.4989 -0.2887</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0014 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.065 -0.757 1.822</vector3>
                     <vector3 dictRef="g:coupling.g">-0.38 -0.27 0.65</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.355 -0.252 0.608</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</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">0.244 0.9018 -0.3568 0.9379 -0.1259 0.3232 -0.2465 0.4135 0.8765</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -9.0E-4 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.523 -0.461 1.984</vector3>
                     <vector3 dictRef="g:coupling.g">-0.544 -0.164 0.708</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.508 -0.154 0.662</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">0.2832 0.9563 -0.0722 0.952 -0.2712 0.1419 -0.1161 0.1089 0.9872</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0407 0.0036 0.0371</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.462 0.48 4.982</vector3>
                     <vector3 dictRef="g:coupling.g">-1.949 0.171 1.778</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.822 0.16 1.662</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">0.9004 -0.0261 0.4343 -0.398 0.3537 0.8465 0.1757 0.935 -0.3081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.171 -0.1213 0.2924</vector3>
                     <vector3 dictRef="g:coupling.mhz">12.377 8.779 -21.156</vector3>
                     <vector3 dictRef="g:coupling.g">4.416 3.133 -7.549</vector3>
                     <vector3 dictRef="g:coupling.ten">4.128 2.928 -7.057</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7173 -0.4293 -0.5489 0.4882 -0.2525 0.8354 0.4972 0.8672 -0.0285</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3357 -0.0925 0.4282</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.947 -3.568 16.515</vector3>
                     <vector3 dictRef="g:coupling.g">-4.62 -1.273 5.893</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.319 -1.19 5.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">-0.0636 -0.0136 0.9979 0.8735 -0.4843 0.0491 0.4826 0.8748 0.0427</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0402 -0.0135 0.0537</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.4 -1.806 7.206</vector3>
                     <vector3 dictRef="g:coupling.g">-1.927 -0.644 2.571</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.801 -0.602 2.404</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</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">0.7448 -0.0145 -0.6671 -0.4825 0.6789 -0.5535 0.4609 0.7341 0.4987</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0664 -0.0513 0.1177</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.906 -6.882 15.788</vector3>
                     <vector3 dictRef="g:coupling.g">-3.178 -2.456 5.634</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.971 -2.296 5.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</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">0.4986 -0.5726 0.6508 0.8082 0.0357 -0.5878 0.3134 0.819 0.4806</matrix>
                     <vector3 dictRef="g:coupling.au">-0.076 -0.0661 0.142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.196 -8.865 19.061</vector3>
                     <vector3 dictRef="g:coupling.g">-3.638 -3.163 6.802</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.401 -2.957 6.358</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</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">0.3598 0.8739 0.327 -6.0E-4 -0.3502 0.9367 0.933 -0.3372 -0.1254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0478 0.0209 0.0268</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.412 2.81 3.602</vector3>
                     <vector3 dictRef="g:coupling.g">-2.288 1.003 1.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.139 0.937 1.202</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">-0.5256 0.8222 0.2182 0.847 0.482 0.224 -0.079 -0.3026 0.9499</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0034 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.053 -1.797 4.849</vector3>
                     <vector3 dictRef="g:coupling.g">-1.089 -0.641 1.73</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.018 -0.599 1.618</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">0.4104 0.8509 0.3278 -0.0406 -0.3421 0.9388 0.911 -0.3986 -0.1058</matrix>
                     <vector3 dictRef="g:coupling.au">-0.053 0.0211 0.0318</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.108 2.837 4.271</vector3>
                     <vector3 dictRef="g:coupling.g">-2.536 1.012 1.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.371 0.946 1.425</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</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">-0.3567 0.7531 0.5528 0.8747 0.477 -0.0854 0.328 -0.4531 0.8289</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 0.0034 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.378 1.79 2.588</vector3>
                     <vector3 dictRef="g:coupling.g">-1.562 0.639 0.924</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.461 0.597 0.863</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">-0.0147 -0.3533 0.9354 0.9123 -0.3877 -0.1321 0.4093 0.8514 0.328</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0902 -0.0812 0.1714</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.103 -10.896 23.0</vector3>
                     <vector3 dictRef="g:coupling.g">-4.319 -3.888 8.207</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.037 -3.635 7.672</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">0.3255 0.8772 0.3529 0.0925 -0.4009 0.9114 0.941 -0.264 -0.2117</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 0.0012 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.699 0.653 1.046</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 0.233 0.373</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.567 0.218 0.349</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</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">0.2106 0.8324 0.5126 -0.098 -0.5038 0.8583 0.9726 -0.231 -0.0246</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -3.0E-4 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.856 -0.184 2.041</vector3>
                     <vector3 dictRef="g:coupling.g">-0.662 -0.066 0.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.619 -0.061 0.681</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</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">0.0339 -0.4051 0.9137 0.3727 0.8534 0.3645 0.9273 -0.3282 -0.1799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0122 -8.0E-4 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.514 -0.43 6.944</vector3>
                     <vector3 dictRef="g:coupling.g">-2.324 -0.153 2.478</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.173 -0.143 2.316</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</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">0.5159 0.7011 -0.4923 0.7661 -0.1205 0.6313 -0.3833 0.7028 0.5993</matrix>
                     <vector3 dictRef="g:coupling.au">-3.091 -0.2835 3.3745</vector3>
                     <vector3 dictRef="g:coupling.mhz">-437.63 -40.141 477.771</vector3>
                     <vector3 dictRef="g:coupling.g">-156.157 -14.323 170.481</vector3>
                     <vector3 dictRef="g:coupling.ten">-145.978 -13.39 159.367</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Cu</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">63</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.291 0.8346 -0.4677 -0.0162 0.4845 0.8746 0.9566 0.2621 -0.1275</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0152 -0.0142 0.0294</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.039 -1.906 3.945</vector3>
                     <vector3 dictRef="g:coupling.g">-0.728 -0.68 1.408</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.68 -0.636 1.316</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">-0.1667 0.8952 -0.4133 -0.1333 0.3949 0.909 0.9769 0.2066 0.0535</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0146 -1.0E-4 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.954 -0.013 1.967</vector3>
                     <vector3 dictRef="g:coupling.g">-0.697 -0.005 0.702</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.652 -0.004 0.656</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</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">-0.2348 0.79 -0.5663 0.3584 0.6119 0.7051 0.9036 -0.0374 -0.4268</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0016 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.418 -0.212 0.63</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.076 0.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.071 0.21</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">-0.3368 0.8358 -0.4335 0.2605 0.5252 0.8102 0.9048 0.16 -0.3946</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.268 -0.847 2.115</vector3>
                     <vector3 dictRef="g:coupling.g">-0.452 -0.302 0.755</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.423 -0.283 0.706</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">-0.214 0.7229 -0.657 0.002 0.6729 0.7397 0.9768 0.1569 -0.1455</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.753 -0.524 1.277</vector3>
                     <vector3 dictRef="g:coupling.g">-0.269 -0.187 0.456</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 -0.175 0.426</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</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">0.0685 -0.3218 0.9443 0.0984 0.9441 0.3146 0.9928 -0.0714 -0.0964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.284 -0.771 2.055</vector3>
                     <vector3 dictRef="g:coupling.g">-0.458 -0.275 0.733</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.428 -0.257 0.686</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</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">-0.0021 0.8084 -0.5887 -0.4972 0.5099 0.702 0.8676 0.2942 0.4009</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0014 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.338 -0.183 0.521</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.065 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.061 0.174</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</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">-0.1431 0.9224 -0.3588 -0.2982 0.3055 0.9043 0.9437 0.2364 0.2313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.66 -0.526 1.186</vector3>
                     <vector3 dictRef="g:coupling.g">-0.235 -0.188 0.423</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.176 0.396</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</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">-0.0805 0.8305 -0.5512 -0.5423 0.4275 0.7233 0.8363 0.3572 0.4159</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0017 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.176 -0.89 2.066</vector3>
                     <vector3 dictRef="g:coupling.g">-0.42 -0.318 0.737</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.392 -0.297 0.689</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">-0.3453 0.4962 0.7966 0.1815 0.8681 -0.462 0.9208 0.0149 0.3898</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.005 -0.861 1.866</vector3>
                     <vector3 dictRef="g:coupling.g">-0.359 -0.307 0.666</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.335 -0.287 0.622</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">0.169 0.0612 0.9837 -0.658 0.75 0.0664 0.7338 0.6585 -0.167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.264 -0.246 0.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.094 -0.088 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.088 -0.082 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</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">-0.3669 0.7 0.6127 0.6379 -0.2901 0.7134 0.6771 0.6526 -0.3401</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0015 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.918 -0.791 1.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.328 -0.282 0.61</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.306 -0.264 0.57</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">0.1621 -0.0825 0.9833 0.7379 -0.6515 -0.1763 0.6552 0.7541 -0.0447</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.946 -0.81 1.755</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.289 0.626</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.27 0.585</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</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">0.0707 0.125 0.9896 -0.5726 0.8174 -0.0623 0.8168 0.5623 -0.1294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.593 -0.532 1.125</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.19 0.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.177 0.375</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</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">-0.1304 0.0545 0.99 -0.1814 0.9803 -0.0778 0.9747 0.1897 0.118</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1667 -0.1572 0.3239</vector3>
                     <vector3 dictRef="g:coupling.mhz">12.063 11.373 -23.437</vector3>
                     <vector3 dictRef="g:coupling.g">4.304 4.058 -8.363</vector3>
                     <vector3 dictRef="g:coupling.ten">4.024 3.794 -7.818</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2597 0.8718 0.4154 0.3229 -0.327 0.8881 0.9101 0.3648 -0.1966</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0912 -0.0899 0.1811</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.602 6.503 -13.105</vector3>
                     <vector3 dictRef="g:coupling.g">2.356 2.321 -4.676</vector3>
                     <vector3 dictRef="g:coupling.ten">2.202 2.169 -4.371</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7335 0.6641 -0.1447 -0.5944 0.7301 0.3371 0.3295 -0.1613 0.9303</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0059 0.0125</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.878 -0.798 1.676</vector3>
                     <vector3 dictRef="g:coupling.g">-0.313 -0.285 0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.293 -0.266 0.559</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">0.0762 0.9939 0.0801 -0.607 -0.0175 0.7945 0.791 -0.1092 0.602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0098 -0.0072 0.017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.31 -0.968 2.278</vector3>
                     <vector3 dictRef="g:coupling.g">-0.467 -0.345 0.813</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.437 -0.323 0.76</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">0.6979 0.2485 -0.6717 0.0791 0.9054 0.4172 0.7118 -0.3443 0.6122</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.257 -0.253 0.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.092 -0.09 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.084 0.17</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</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">-0.3402 0.6476 0.6818 0.5364 0.7292 -0.4249 0.7724 -0.2212 0.5954</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.678 -0.577 1.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.242 -0.206 0.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.226 -0.193 0.419</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</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">0.378 0.914 0.1477 0.7459 -0.2061 -0.6334 0.5485 -0.3496 0.7596</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.5 -0.424 0.925</vector3>
                     <vector3 dictRef="g:coupling.g">-0.179 -0.151 0.33</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.167 -0.141 0.308</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">0.7268 0.611 -0.3138 -0.157 0.5925 0.7901 0.6687 -0.525 0.5265</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.668 -0.551 1.22</vector3>
                     <vector3 dictRef="g:coupling.g">-0.238 -0.197 0.435</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.223 -0.184 0.407</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</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">0.8748 0.4763 0.0883 -0.4295 0.6781 0.5964 0.2242 -0.5597 0.7978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.002 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.288 -0.273 0.561</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.097 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.091 0.187</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">0.0511 0.8658 0.4978 0.9804 0.0513 -0.19 0.19 -0.4978 0.8462</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.619 -0.586 1.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.221 -0.209 0.43</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.206 -0.195 0.402</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">0.1908 0.8294 0.525 0.9815 -0.1704 -0.0875 -0.0169 -0.532 0.8466</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0023 0.005</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.411 -1.241 2.652</vector3>
                     <vector3 dictRef="g:coupling.g">-0.503 -0.443 0.946</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.471 -0.414 0.885</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</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">0.7926 -0.2433 -0.5591 0.5583 0.6581 0.5051 -0.2451 0.7125 -0.6575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.94 -0.849 1.789</vector3>
                     <vector3 dictRef="g:coupling.g">-0.335 -0.303 0.638</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.313 -0.283 0.597</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">0.8205 0.4782 -0.3132 -0.4156 0.8752 0.2476 0.3925 -0.073 0.9169</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0016 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.316 -0.221 0.537</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.079 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 -0.074 0.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</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">0.8335 -0.0067 -0.5525 -0.0107 0.9995 -0.0283 0.5524 0.0295 0.833</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0018 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.167 -0.942 2.109</vector3>
                     <vector3 dictRef="g:coupling.g">-0.417 -0.336 0.753</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.389 -0.314 0.704</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">0.8378 0.5177 -0.1733 -0.4901 0.8531 0.1791 0.2406 -0.0651 0.9684</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0022 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.698 -1.166 2.863</vector3>
                     <vector3 dictRef="g:coupling.g">-0.606 -0.416 1.022</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.389 0.955</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">0.8174 0.515 -0.2582 -0.4495 0.8504 0.2733 0.3603 -0.1074 0.9266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.711 -0.59 1.301</vector3>
                     <vector3 dictRef="g:coupling.g">-0.254 -0.211 0.464</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.237 -0.197 0.434</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 cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2276 0.9435 -0.2409 -0.0132 0.2504 0.9681 0.9737 -0.2171 0.0694</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 2.0E-4 0.0127</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.935 -0.014 -0.921</vector3>
                     <vector3 dictRef="g:coupling.g">0.334 -0.005 -0.329</vector3>
                     <vector3 dictRef="g:coupling.ten">0.312 -0.005 -0.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.901 0.3813 0.2068 -0.4312 0.8389 0.3321 -0.0469 -0.3884 0.9203</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1575 -0.1415 0.2989</vector3>
                     <vector3 dictRef="g:coupling.mhz">11.393 10.238 -21.632</vector3>
                     <vector3 dictRef="g:coupling.g">4.065 3.653 -7.719</vector3>
                     <vector3 dictRef="g:coupling.ten">3.8 3.415 -7.216</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2576 -0.5233 0.8123 0.9555 -0.0131 0.2946 -0.1435 0.8521 0.5034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0151 -0.012 0.0271</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.03 -1.604 3.634</vector3>
                     <vector3 dictRef="g:coupling.g">-0.724 -0.572 1.297</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.677 -0.535 1.212</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.6101 -0.5607 0.5598 0.7812 0.3076 -0.5433 0.1324 0.7687 0.6257</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0252 -0.022 0.0472</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.376 -2.956 6.332</vector3>
                     <vector3 dictRef="g:coupling.g">-1.205 -1.055 2.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.126 -0.986 2.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</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">-0.3345 0.8531 -0.4003 -0.226 0.3397 0.913 0.9149 0.3959 0.0792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0273 0.0044 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.665 0.594 3.072</vector3>
                     <vector3 dictRef="g:coupling.g">-1.308 0.212 1.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.223 0.198 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">-0.5581 -0.0352 0.829 -0.1359 0.9895 -0.0495 0.8186 0.1402 0.557</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0344 0.0024 0.032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.619 0.327 4.292</vector3>
                     <vector3 dictRef="g:coupling.g">-1.648 0.117 1.532</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.541 0.109 1.432</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">0.8887 0.3604 0.2834 -0.4108 0.9003 0.1435 -0.2035 -0.2439 0.9482</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 -0.0043 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.382 -2.315 6.697</vector3>
                     <vector3 dictRef="g:coupling.g">-1.564 -0.826 2.39</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.462 -0.772 2.234</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.0095 0.9837 -0.1795 0.3863 0.1619 0.9081 0.9223 -0.0779 -0.3784</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0024 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.175 -1.295 6.471</vector3>
                     <vector3 dictRef="g:coupling.g">-1.847 -0.462 2.309</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.726 -0.432 2.158</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</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">0.4452 0.7869 -0.4272 0.8637 -0.5033 -0.0268 0.2361 0.3571 0.9037</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0016 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.806 -0.836 3.642</vector3>
                     <vector3 dictRef="g:coupling.g">-1.001 -0.298 1.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.936 -0.279 1.215</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</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">-0.3272 0.7538 -0.5699 0.8189 0.5271 0.2271 -0.4716 0.3924 0.7897</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.002 0.0067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.482 -1.081 3.563</vector3>
                     <vector3 dictRef="g:coupling.g">-0.886 -0.386 1.271</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.828 -0.361 1.189</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.0461 -0.4502 0.8917 0.7341 0.5902 0.3359 0.6775 -0.6701 -0.3033</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0026 0.0069</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.312 -1.391 3.703</vector3>
                     <vector3 dictRef="g:coupling.g">-0.825 -0.496 1.321</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.771 -0.464 1.235</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</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">0.972 0.1801 0.1508 -0.1554 0.0116 0.9878 -0.1762 0.9836 -0.0392</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0022 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.901 -1.193 3.094</vector3>
                     <vector3 dictRef="g:coupling.g">-0.678 -0.426 1.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.634 -0.398 1.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</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">-0.574 -0.2305 0.7857 0.006 0.9584 0.2855 0.8188 -0.1686 0.5488</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0129 0.0014 0.0115</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.867 0.722 6.146</vector3>
                     <vector3 dictRef="g:coupling.g">-2.45 0.257 2.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.291 0.241 2.05</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.9161 0.106 0.3867 -0.3813 0.5287 0.7583 0.124 0.8421 -0.5248</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -0.0037 0.0124</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.666 -1.959 6.624</vector3>
                     <vector3 dictRef="g:coupling.g">-1.665 -0.699 2.364</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.556 -0.653 2.21</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</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">-0.0893 -0.534 0.8407 0.7795 -0.5629 -0.2747 0.62 0.6308 0.4666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4524 -0.1974 0.6498</vector3>
                     <vector3 dictRef="g:coupling.mhz">-17.447 -7.613 25.06</vector3>
                     <vector3 dictRef="g:coupling.g">-6.226 -2.716 8.942</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.82 -2.539 8.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">-0.1682 -0.5978 0.7838 0.9305 -0.3588 -0.074 0.3255 0.7169 0.6166</matrix>
                     <vector3 dictRef="g:coupling.au">-0.025 -0.0191 0.0441</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.811 1.38 -3.191</vector3>
                     <vector3 dictRef="g:coupling.g">0.646 0.492 -1.139</vector3>
                     <vector3 dictRef="g:coupling.ten">0.604 0.46 -1.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
               <property dictRef="cc:popanal">
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                        <list type="molecule">
                           <atom elementType="O" id="a71"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.328492</scalar>
                           <scalar dataType="xsd:string">3.313146</scalar>
                           <scalar dataType="xsd:string">1.953189</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a72"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.232144</scalar>
                           <scalar dataType="xsd:string">1.400895</scalar>
                           <scalar dataType="xsd:string">0.875301</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
