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               <parameter dictRef="cc:method">
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                        <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=45,7=101,8=11,11=2,25=1,27=11,30=1,70=32201,72=31,74=-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=2,6=7,38=5,53=31,87=11/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,87=11/1</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">TEXT</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="88">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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="88">31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 31 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 1 1 58 12 12 12 12 1 12 1 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="88">30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="88">1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="88">-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 -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 /aplic/Gaussian/g16b01_iqtc09/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">88</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>
                  <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>
               <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>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1292957237</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</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">1,4-Dioxane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">2.209900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.023222</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="2">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="7.243225"
                                 y3="3.901013"
                                 z3="5.404139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="5.474095"
                                 y3="4.274289"
                                 z3="4.914444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="4.84176"
                                 y3="3.428082"
                                 z3="5.207703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="7.231417"
                                 y3="3.871231"
                                 z3="7.274461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 y3="4.911219"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="H"
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 x3="4.958742"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a53"
                                 x3="8.991674"
                                 y3="1.833208"
                                 z3="4.572486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="9.098698"
                                 y3="0.933695"
                                 z3="3.963555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="9.522843"
                                 y3="1.644362"
                                 z3="5.506163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a56"
                                 x3="12.607238"
                                 y3="3.859529"
                                 z3="3.380166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="12.523831"
                                 y3="3.576596"
                                 z3="2.328814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="12.297614"
                                 y3="4.908894"
                                 z3="3.450722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="10.358603"
                                 y3="1.481039"
                                 z3="-0.068534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="11.004519"
                                 y3="2.246244"
                                 z3="-0.514589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="10.761192"
                                 y3="0.511991"
                                 z3="-0.377539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="13.313427"
                                 y3="3.226468"
                                 z3="6.178947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="13.405403"
                                 y3="3.515515"
                                 z3="7.229844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="13.619884"
                                 y3="2.175517"
                                 z3="6.11363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a65"
                                 x3="8.320869"
                                 y3="2.979265"
                                 z3="-0.120242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="7.285618"
                                 y3="3.065988"
                                 z3="-0.462496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="8.871287"
                                 y3="3.814445"
                                 z3="-0.568349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a68"
                                 x3="14.068227"
                                 y3="3.730396"
                                 z3="3.827506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="14.406526"
                                 y3="2.701308"
                                 z3="3.65653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="14.699289"
                                 y3="4.374739"
                                 z3="3.208755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="8.930906"
                                 y3="1.65671"
                                 z3="-0.594741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="8.921297"
                                 y3="1.604104"
                                 z3="-1.687059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="8.311368"
                                 y3="0.826191"
                                 z3="-0.23511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a74"
                                 x3="14.239295"
                                 y3="4.078061"
                                 z3="5.307756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="15.280903"
                                 y3="3.942276"
                                 z3="5.612396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="14.000876"
                                 y3="5.137182"
                                 z3="5.458667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Ni"
                                 id="a77"
                                 x3="8.863126"
                                 y3="5.162144"
                                 z3="4.476943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a78"
                                 x3="8.370066"
                                 y3="7.025287"
                                 z3="4.878609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a79"
                                 x3="8.446857"
                                 y3="7.560509"
                                 z3="6.181274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a80"
                                 x3="7.777801"
                                 y3="7.875279"
                                 z3="3.921624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a81"
                                 x3="7.975076"
                                 y3="8.830457"
                                 z3="6.510205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a82"
                                 x3="8.882855"
                                 y3="6.958585"
                                 z3="6.974955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a83"
                                 x3="7.29652"
                                 y3="9.147633"
                                 z3="4.230145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a84"
                                 x3="7.678693"
                                 y3="7.530413"
                                 z3="2.895459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a85"
                                 x3="7.388883"
                                 y3="9.632225"
                                 z3="5.53272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a86"
                                 x3="8.056238"
                                 y3="9.194825"
                                 z3="7.529986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a87"
                                 x3="6.84417"
                                 y3="9.760959"
                                 z3="3.456561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a88"
                                 x3="7.014095"
                                 y3="10.618879"
                                 z3="5.781454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C32H53NiP2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.9833219999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/32C.Ni.2P.53H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2;4;6;9;12;15;18;21;24;27;30;33;36;40;42;44;47;50;53;56;59;62;65;68;71;74;78;79;80;81;83;85;77;1;39;3;5;7;8;10;11;13;14;16;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;41;43;45;46;48;49;51;52;54;55;57;58;60;61;63;64;66;67;69;70;72;73;75;76;82;84;86;87;88/rA:88nP0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0P0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0C0H0H0NiC0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2432,3.901,5.4041;5.4741,4.2743,4.9144;4.8418,3.4281,5.2077;7.2314,3.8712,7.2745;7.0029,4.9112,7.5308;8.6412,3.5742,7.8091;8.9279,2.553,7.5339;9.3632,4.2437,7.3356;5.4046,4.4464,3.3858;6.1271,5.2163,3.0953;5.7067,3.5264,2.8799;6.1884,2.965,7.9404;5.1837,3.2051,7.5849;6.3798,1.9216,7.6664;7.5084,2.1209,4.8651;7.1204,1.4181,5.6052;6.9144,1.9849,3.9604;4.9755,5.5487,5.6199;4.9587,5.4061,6.7022;5.6777,6.3633,5.4195;6.2439,3.0953,9.4691;5.9452,4.1118,9.7505;5.5184,2.4167,9.9272;4.0058,4.8567,2.9149;4.012,5.0009,1.8304;3.2996,4.0429,3.1203;8.695,3.7084,9.3342;9.6976,3.4618,9.6956;8.5101,4.7537,9.6066;3.5771,5.954,5.1405;2.853,5.1853,5.4379;3.2768,6.8798,5.6391;7.6496,2.8151,10.0095;7.6729,2.956,11.0938;7.9022,1.7639,9.8241;3.5314,6.1285,3.6212;2.5199,6.3899,3.2971;4.1833,6.9624,3.3375;9.8771,3.2875,3.7659;11.667,3.0069,4.2486;11.9037,1.9475,4.0988;9.8148,2.9383,1.9257;10.4085,3.7538,1.498;8.3777,3.1043,1.4055;7.7398,2.331,1.8473;7.9771,4.0672,1.7311;11.8524,3.3561,5.7364;11.5102,4.3854,5.8938;11.2224,2.722,6.3636;10.4176,1.6064,1.4604;11.4513,1.5087,1.7997;9.8596,.7752,1.9044;8.9917,1.8332,4.5725;9.0987,.9337,3.9636;9.5228,1.6444,5.5062;12.6072,3.8595,3.3802;12.5238,3.5766,2.3288;12.2976,4.9089,3.4507;10.3586,1.481,-.0685;11.0045,2.2462,-.5146;10.7612,.512,-.3775;13.3134,3.2265,6.1789;13.4054,3.5155,7.2298;13.6199,2.1755,6.1136;8.3209,2.9793,-.1202;7.2856,3.066,-.4625;8.8713,3.8144,-.5683;14.0682,3.7304,3.8275;14.4065,2.7013,3.6565;14.6993,4.3747,3.2088;8.9309,1.6567,-.5947;8.9213,1.6041,-1.6871;8.3114,.8262,-.2351;14.2393,4.0781,5.3078;15.2809,3.9423,5.6124;14.0009,5.1372,5.4587;8.8631,5.1621,4.4769;8.3701,7.0253,4.8786;8.4469,7.5605,6.1813;7.7778,7.8753,3.9216;7.9751,8.8305,6.5102;8.8829,6.9586,6.975;7.2965,9.1476,4.2301;7.6787,7.5304,2.8955;7.3889,9.6322,5.5327;8.0562,9.1948,7.53;6.8442,9.761,3.4566;7.0141,10.6189,5.7815;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1077666 0.0803867 0.0683174</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= 1.00D-11.</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= 4046 3963 4002 4024 4046 MxSgAt= 88 MxSgA2= 88.</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">-3441.82182953301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3442.31179139376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.489961860752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3432.57867266153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.733118732232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3442.96709525742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.388422595888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.15790754870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190812291286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.28480503100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126897482302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29674345922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011938428217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29760206503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000858605808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29786848341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266418378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29793726392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068780511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29795524914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017985223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796031109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005061949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796240811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002097022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796481278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002404669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796616044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001347662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796672442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000563974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796677679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796678534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796678889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796678988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796679147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796679198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3443.29796679250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000518</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">-3443.29796679</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7619</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.432166782126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.882356496009e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.600074493255e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1073741824 LenX=  1034307345 LenY=  1014633685</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-07 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-05.</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">0.7619</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="88">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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="88">P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H P C H C H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H C H H Ni C C C C H C H C H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="88">31 13 1 13 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 31 13 1 13 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 1 1 61 13 13 13 13 1 13 1 13 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="88">0.20082 0.00178 0.00149 0.00106 0.00014 -0.00040 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00308 0.00001 -0.00002 0.00006 0.00037 -0.00006 -0.00004 -0.00001 -0.00001 0.00092 -0.00001 0.00010 -0.00009 -0.00001 -0.00001 -0.00012 -0.00001 0.00000 0.00012 0.00001 -0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00799 0.00338 0.00035 0.00335 0.00028 -0.00069 0.00001 0.00001 0.00045 -0.00005 0.00001 0.00162 0.00004 -0.00002 0.00371 -0.00037 -0.00004 0.00209 -0.00001 -0.00001 0.00026 -0.00000 0.00004 -0.00013 0.00003 0.00008 -0.00006 -0.00000 0.00000 -0.00021 0.00016 0.00003 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00001 0.12121 -0.00842 0.00080 0.00741 -0.00169 -0.00003 0.00044 0.00025 0.00187 0.00012 0.00020 -0.00033</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="88">363.69817 2.00005 6.65908 1.19359 0.60560 -0.44475 -0.04136 0.09426 0.00236 0.06038 -0.05601 3.45916 0.03573 -0.10868 0.06371 1.65214 -0.24731 -0.04032 -0.03319 -0.02881 1.03602 -0.04041 0.44373 -0.10152 -0.05751 -0.06013 -0.13005 -0.06277 0.00110 0.13170 0.03209 -0.02157 -0.05440 0.00303 0.00297 0.00287 -0.00169 0.00053 14.46755 3.79820 1.58639 3.76971 1.27133 -0.78029 0.03282 0.04337 0.50909 -0.24127 0.06304 1.82218 0.16486 -0.10136 4.17102 -1.63597 -0.17654 2.34540 -0.04278 -0.06279 0.28805 -0.01315 0.17070 -0.14905 0.13602 0.36785 -0.07106 -0.02229 0.02139 -0.23437 0.71405 0.14115 -0.00648 -0.03000 -0.00346 0.04647 -0.02077 0.06066 -48.50038 -9.46480 0.90160 8.32906 -1.89736 -0.11781 0.49367 1.10882 2.10704 0.53107 0.89324 -1.47502</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="88">129.77655 0.71367 2.37612 0.42590 0.21609 -0.15870 -0.01476 0.03363 0.00084 0.02155 -0.01999 1.23431 0.01275 -0.03878 0.02273 0.58953 -0.08825 -0.01439 -0.01184 -0.01028 0.36968 -0.01442 0.15833 -0.03623 -0.02052 -0.02146 -0.04641 -0.02240 0.00039 0.04699 0.01145 -0.00770 -0.01941 0.00108 0.00106 0.00102 -0.00060 0.00019 5.16238 1.35529 0.56606 1.34513 0.45364 -0.27843 0.01171 0.01547 0.18166 -0.08609 0.02250 0.65020 0.05883 -0.03617 1.48832 -0.58376 -0.06299 0.83690 -0.01526 -0.02240 0.10278 -0.00469 0.06091 -0.05319 0.04853 0.13126 -0.02536 -0.00795 0.00763 -0.08363 0.25479 0.05037 -0.00231 -0.01070 -0.00124 0.01658 -0.00741 0.02164 -17.30614 -3.37728 0.32171 2.97202 -0.67703 -0.04204 0.17615 0.39565 0.75184 0.18950 0.31873 -0.52632</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="88">121.31665 0.66714 2.22123 0.39814 0.20201 -0.14835 -0.01380 0.03144 0.00079 0.02014 -0.01868 1.15385 0.01192 -0.03625 0.02125 0.55110 -0.08249 -0.01345 -0.01107 -0.00961 0.34558 -0.01348 0.14801 -0.03386 -0.01918 -0.02006 -0.04338 -0.02094 0.00037 0.04393 0.01070 -0.00719 -0.01815 0.00101 0.00099 0.00096 -0.00056 0.00018 4.82585 1.26694 0.52916 1.25744 0.42407 -0.26028 0.01095 0.01447 0.16981 -0.08048 0.02103 0.60781 0.05499 -0.03381 1.39130 -0.54570 -0.05889 0.78234 -0.01427 -0.02094 0.09608 -0.00439 0.05694 -0.04972 0.04537 0.12270 -0.02370 -0.00743 0.00714 -0.07818 0.23818 0.04708 -0.00216 -0.01001 -0.00116 0.01550 -0.00693 0.02023 -16.17799 -3.15712 0.30074 2.77828 -0.63289 -0.03930 0.16467 0.36986 0.70283 0.17715 0.29795 -0.49201</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="88">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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="88">0.027884 0.009397 0.002693 -0.002516 -0.001117 -0.002055 -0.001595 -0.003250 0.003241 0.005051 0.001780 0.000328 0.000814 -0.000710 -0.001787 -0.001293 -0.000925 0.003223 0.001758 0.003650 -0.001052 -0.000343 -0.000196 0.001383 0.000977 0.001112 -0.000799 -0.000677 -0.000898 0.001391 0.001209 0.001037 -0.000539 -0.000351 -0.000468 0.001432 0.000851 0.001465 -0.038727 0.006352 0.000511 -0.003670 -0.002347 -0.002009 -0.001182 -0.002200 0.001063 0.003547 -0.000110 -0.001551 -0.000288 -0.000977 -0.002868 -0.001360 -0.001712 0.002634 0.001453 0.006604 -0.000832 -0.000494 -0.000397 0.000894 0.000670 0.000586 -0.000851 -0.000523 -0.000977 0.001636 0.000993 0.001385 -0.000591 -0.000390 -0.000472 0.001511 0.000916 0.001960 0.214199 -0.003318 0.018466 0.031249 -0.011233 -0.004542 -0.011856 -0.001575 0.018044 -0.001044 -0.000836 0.000018</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="88">0.027107 -0.004847 -0.000782 -0.003034 -0.002412 -0.001434 0.000260 -0.002923 -0.002452 -0.003817 -0.001234 -0.000313 -0.000967 0.000527 0.005874 0.002912 0.002737 -0.001551 -0.001222 -0.001223 -0.001138 -0.000502 -0.000272 -0.000819 -0.000756 -0.000649 -0.000678 -0.000539 -0.000920 -0.000562 -0.000547 -0.000421 -0.000383 -0.000294 -0.000116 -0.000686 -0.000414 -0.000618 0.064470 -0.001403 0.001414 0.002516 -0.001116 -0.000081 0.000785 -0.002372 0.000867 -0.002924 0.000425 0.002421 0.000620 0.001389 0.005269 0.003219 0.003771 0.000875 -0.000954 -0.002714 -0.000140 -0.000170 0.000183 -0.000357 -0.000571 -0.000118 -0.000344 -0.000420 -0.000751 -0.000540 -0.000272 -0.000684 -0.000025 -0.000093 0.000184 -0.000694 -0.000459 -0.001057 1.568113 0.004325 -0.009188 -0.011794 0.007387 -0.000347 0.009758 0.001667 -0.004310 0.001165 0.001614 0.002085</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="88">-0.054991 -0.004550 -0.001911 0.005550 0.003529 0.003489 0.001336 0.006174 -0.000788 -0.001235 -0.000546 -0.000015 0.000154 0.000183 -0.004087 -0.001619 -0.001812 -0.001672 -0.000536 -0.002426 0.002189 0.000845 0.000468 -0.000565 -0.000221 -0.000463 0.001476 0.001216 0.001817 -0.000829 -0.000662 -0.000616 0.000922 0.000645 0.000585 -0.000746 -0.000437 -0.000847 -0.025743 -0.004949 -0.001925 0.001154 0.003464 0.002090 0.000397 0.004573 -0.001930 -0.000623 -0.000315 -0.000870 -0.000333 -0.000413 -0.002401 -0.001858 -0.002060 -0.003508 -0.000499 -0.003890 0.000972 0.000664 0.000214 -0.000537 -0.000099 -0.000468 0.001194 0.000943 0.001729 -0.001096 -0.000721 -0.000701 0.000616 0.000483 0.000288 -0.000816 -0.000457 -0.000903 -1.782312 -0.001007 -0.009278 -0.019455 0.003846 0.004889 0.002099 -0.000092 -0.013734 -0.000120 -0.000778 -0.002104</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="88">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 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="88">0.120567 0.001955 0.001359 0.001490 0.000452 -0.000279 -0.000210 -0.000481 0.000822 -0.000073 0.002059 0.003223 0.000831 0.000917 0.000889 0.001191 0.002827 -0.000759 -0.000416 -0.002553 0.000212 0.000118 0.000303 0.000301 0.000092 0.000342 0.000075 -0.000084 0.000074 -0.000357 -0.000099 -0.000501 0.000097 0.000060 0.000073 -0.000388 -0.000246 -0.000817 0.036774 -0.006223 -0.002371 0.000337 -0.001190 0.001061 0.001247 0.001959 -0.003239 -0.003535 -0.002267 -0.001853 -0.001163 -0.000270 -0.004086 -0.000199 -0.001231 -0.003925 -0.001681 -0.001882 -0.000234 -0.000266 -0.000224 -0.001047 -0.000607 -0.000901 0.000209 0.000293 0.000040 -0.001067 -0.000763 -0.000312 0.000066 0.000019 0.000144 -0.000550 -0.000299 -0.000102 0.250445 -0.041338 0.006105 -0.002537 -0.005349 0.000151 -0.006584 -0.003404 0.014615 -0.000793 -0.001422 -0.001212</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="88">-0.072785 0.000686 -0.000185 -0.003306 -0.003409 0.000429 0.000285 0.002005 0.002350 0.004649 0.002094 -0.003299 -0.001358 -0.000907 -0.001451 -0.000737 0.000354 -0.001345 -0.001930 -0.001904 -0.000596 -0.000752 -0.000505 0.000802 0.000965 0.000556 -0.000013 0.000318 -0.000137 -0.000331 -0.000270 -0.000347 -0.000190 -0.000135 -0.000129 0.000399 0.000267 0.000595 0.009523 0.002790 0.000156 0.001030 -0.002902 0.001131 0.000972 0.003608 0.002419 0.005550 0.001656 -0.000958 -0.000648 -0.000261 0.001481 -0.000099 0.000065 -0.001833 -0.001970 -0.002649 -0.000301 -0.000504 -0.000217 0.000941 0.001024 0.000576 0.000446 0.000619 0.000177 -0.000312 -0.000197 -0.000419 0.000083 0.000038 0.000143 0.000538 0.000328 0.000775 -2.018923 -0.006495 -0.016714 -0.004019 0.003352 -0.000553 0.003899 0.004569 -0.007838 -0.000203 0.000157 -0.000920</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="88">-0.067730 -0.000157 -0.000642 -0.003265 0.000182 -0.002309 -0.002840 -0.003250 0.000081 -0.000382 0.001052 -0.003025 -0.000719 -0.001284 0.000258 -0.000802 0.001427 0.000215 0.000290 0.000563 -0.000310 -0.000141 -0.000418 -0.000021 0.000011 0.000037 -0.000811 -0.000660 -0.000248 -0.000050 0.000007 0.000085 -0.000590 -0.000333 -0.000707 -0.000116 -0.000067 -0.000239 -0.020259 -0.000876 0.000223 0.006982 0.002991 0.002937 0.002541 0.003854 -0.002032 -0.002253 -0.002195 0.002684 0.001206 0.001174 0.001172 0.000398 -0.001905 0.001439 0.001014 0.000360 0.000980 0.000755 0.000629 -0.000443 -0.000420 -0.000374 0.001197 0.000769 0.000813 0.000047 0.000107 0.000064 0.000835 0.000521 0.000776 -0.000077 -0.000059 -0.000001 0.117714 0.013404 0.000374 -0.000160 0.002544 0.003712 0.002663 -0.003219 -0.002549 0.001178 -0.000068 0.001060</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">0.6181 -0.1821 0.7647 -0.4286 0.7374 0.522 0.659 0.6504 -0.3778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0977 -0.0909 0.1886</vector3>
                     <vector3 dictRef="g:coupling.mhz">-21.119 -19.654 40.773</vector3>
                     <vector3 dictRef="g:coupling.g">-7.536 -7.013 14.549</vector3>
                     <vector3 dictRef="g:coupling.ten">-7.045 -6.556 13.6</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1404 0.9201 0.3657 0.006 -0.3686 0.9296 0.9901 0.1327 0.0463</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0045 0.0097</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.699 -0.602 1.3</vector3>
                     <vector3 dictRef="g:coupling.g">-0.249 -0.215 0.464</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.233 -0.201 0.434</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">-0.0985 0.4764 0.8737 -0.3277 0.8134 -0.4805 0.9396 0.3336 -0.076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.001 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.195 -0.507 1.702</vector3>
                     <vector3 dictRef="g:coupling.g">-0.426 -0.181 0.607</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.399 -0.169 0.568</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</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">-0.4837 0.8663 0.1244 0.8116 0.3908 0.4342 -0.3276 -0.311 0.8922</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.582 -0.479 1.06</vector3>
                     <vector3 dictRef="g:coupling.g">-0.208 -0.171 0.378</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.194 -0.16 0.354</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">0.7575 -0.5184 0.3969 0.4556 0.8551 0.2474 -0.4677 -0.0065 0.8839</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0021 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.714 -1.131 2.845</vector3>
                     <vector3 dictRef="g:coupling.g">-0.612 -0.403 1.015</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.572 -0.377 0.949</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3306 0.8863 0.3243 0.9406 -0.2814 -0.1898 0.077 -0.3678 0.9267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0021 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.32 -0.276 0.596</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.099 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.092 0.199</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">6</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">-0.0419 0.7678 0.6393 0.9969 0.0747 -0.0244 0.0665 -0.6363 0.7686</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.117 -0.863 1.981</vector3>
                     <vector3 dictRef="g:coupling.g">-0.399 -0.308 0.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.373 -0.288 0.661</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">-0.3604 0.8659 0.3468 0.914 0.402 -0.0539 0.1861 -0.2976 0.9364</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0036 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.148 -1.91 4.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.766 -0.682 1.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.716 -0.637 1.354</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">-0.2335 0.9381 0.2558 -0.3563 -0.3273 0.8751 0.9047 0.1132 0.4107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0018 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.354 -0.238 0.592</vector3>
                     <vector3 dictRef="g:coupling.g">-0.126 -0.085 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.118 -0.079 0.197</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2837 0.772 0.5688 -0.3746 -0.6353 0.6754 0.8827 -0.0215 0.4694</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0035 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.172 -1.843 4.015</vector3>
                     <vector3 dictRef="g:coupling.g">-0.775 -0.658 1.433</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.725 -0.615 1.339</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">-0.458 0.8889 0.0137 -0.3999 -0.2198 0.8898 0.7939 0.402 0.4561</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.216 -0.932 2.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.434 -0.333 0.766</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.406 -0.311 0.716</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</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">-0.5458 0.8127 0.2041 0.5785 0.1893 0.7934 0.6062 0.5511 -0.5734</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0031 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.434 -0.422 0.856</vector3>
                     <vector3 dictRef="g:coupling.g">-0.155 -0.15 0.305</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.145 -0.141 0.286</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</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">-0.1822 0.9407 0.286 0.6464 -0.1046 0.7558 0.7409 0.3226 -0.5891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.719 -0.485 1.204</vector3>
                     <vector3 dictRef="g:coupling.g">-0.256 -0.173 0.429</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.24 -0.162 0.401</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</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">0.8971 -0.1621 0.411 -0.1815 0.713 0.6773 0.4028 0.6822 -0.6102</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.689 -0.494 1.183</vector3>
                     <vector3 dictRef="g:coupling.g">-0.246 -0.176 0.422</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.23 -0.165 0.395</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4442 -0.0585 0.894 0.8889 -0.096 -0.4479 0.112 0.9937 0.0093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0012 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.647 -0.155 0.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.231 -0.055 0.286</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.216 -0.052 0.268</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">0.6488 -0.0317 0.7603 0.712 -0.3275 -0.6212 0.2687 0.9443 -0.1899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0022 -0.0012 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.182 -0.639 1.821</vector3>
                     <vector3 dictRef="g:coupling.g">-0.422 -0.228 0.65</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.394 -0.213 0.607</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6888 -0.4971 0.5277 -0.5635 0.0909 0.8211 0.4561 0.8629 0.2175</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0019 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.437 -1.012 2.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 -0.361 0.874</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.479 -0.338 0.817</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</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">0.2409 -0.0543 0.969 0.1576 0.9874 0.0162 0.9577 -0.1488 -0.2464</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0017 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.271 -0.224 0.495</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.08 0.177</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.075 0.165</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</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">0.478 -0.127 0.8691 0.1677 0.9845 0.0516 0.8622 -0.1211 -0.4919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0013 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.875 -0.682 1.557</vector3>
                     <vector3 dictRef="g:coupling.g">-0.312 -0.243 0.555</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.292 -0.227 0.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3373 0.192 0.9216 0.2968 0.9074 -0.2977 0.8934 -0.374 -0.2491</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0022 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.604 -1.197 2.801</vector3>
                     <vector3 dictRef="g:coupling.g">-0.572 -0.427 0.999</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.535 -0.399 0.934</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">-0.6927 0.7192 -0.0542 0.6987 0.6878 0.1966 -0.1787 -0.0983 0.979</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.001 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.177 -0.136 0.313</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.048 0.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.045 0.104</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">0.8866 -0.2197 0.4071 0.1547 0.9702 0.1867 -0.4359 -0.1026 0.8941</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.383 -0.272 0.655</vector3>
                     <vector3 dictRef="g:coupling.g">-0.137 -0.097 0.234</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.091 0.218</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">0.7124 -0.6986 0.067 0.5352 0.6025 0.5921 -0.454 -0.386 0.8031</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.221 0.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.079 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.074 0.17</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">-0.3092 0.6977 0.6462 0.1603 0.7081 -0.6877 0.9374 0.109 0.3308</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.13 -0.098 0.228</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.035 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.033 0.076</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3628 0.7153 0.5972 0.3246 0.6978 -0.6385 0.8735 0.0378 0.4854</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.424 -0.386 0.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.151 -0.138 0.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 -0.129 0.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</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">-0.292 0.838 0.461 -0.1682 -0.5195 0.8378 0.9415 0.1671 0.2926</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.399 -0.319 0.718</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.114 0.256</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.106 0.239</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</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">-0.3566 0.8875 0.2919 0.9342 0.3339 0.1258 -0.0142 -0.3175 0.9482</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.104 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.037 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.035 0.078</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">-0.4274 0.8353 0.3459 0.8915 0.453 0.0079 0.1501 -0.3117 0.9382</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.411 -0.382 0.793</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.136 0.283</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.137 -0.128 0.264</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</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">-0.5952 0.8025 0.0419 0.8019 0.5898 0.0956 -0.052 -0.0905 0.9945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.527 -0.459 0.985</vector3>
                     <vector3 dictRef="g:coupling.g">-0.188 -0.164 0.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.176 -0.153 0.329</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">0.1831 0.3201 0.9295 0.111 0.9327 -0.343 0.9768 -0.166 -0.1352</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.122 -0.079 0.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.028 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.026 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1425 0.0469 0.9887 0.0477 0.9974 -0.0542 0.9886 -0.0549 -0.1399</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.374 -0.295 0.668</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.105 0.239</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.098 0.223</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">0.2302 0.1238 0.9652 0.2561 0.9492 -0.1828 0.9388 -0.2893 -0.1868</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.367 -0.306 0.673</vector3>
                     <vector3 dictRef="g:coupling.g">-0.131 -0.109 0.24</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.102 0.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.374 0.8805 0.2911 0.9192 0.3105 0.2421 -0.1228 -0.3581 0.9256</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.083 -0.075 0.158</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 -0.027 0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.025 0.053</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">33</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3836 0.8934 0.2338 0.9143 0.3318 0.2322 -0.1299 -0.3029 0.9441</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.217 -0.194 0.411</vector3>
                     <vector3 dictRef="g:coupling.g">-0.078 -0.069 0.147</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.065 0.137</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">0.0838 0.8427 0.5318 0.9917 -0.1229 0.0383 -0.0976 -0.5242 0.846</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.296 -0.257 0.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.106 -0.092 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.099 -0.086 0.185</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">-0.0736 0.4722 0.8784 0.2369 0.8639 -0.4446 0.9688 -0.1753 0.1754</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.113 -0.098 0.211</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.035 0.075</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.033 0.07</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">-0.1016 0.4214 0.9012 0.2471 0.8882 -0.3874 0.9636 -0.1833 0.1944</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.266 -0.242 0.508</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.086 0.181</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.081 0.169</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">-0.1137 0.3367 0.9347 0.376 0.8854 -0.2732 0.9196 -0.3204 0.2273</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.537 -0.475 1.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.17 0.361</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 -0.159 0.338</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">0.8335 -0.324 -0.4476 0.4745 0.0045 0.8802 0.2831 0.9461 -0.1575</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0581 -0.0207 0.0788</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.568 -4.478 17.046</vector3>
                     <vector3 dictRef="g:coupling.g">-4.485 -1.598 6.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.192 -1.494 5.686</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3836 -0.3719 0.8453 0.3294 0.8 0.5015 0.8628 -0.4708 0.1844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0045 0.0103</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.782 -0.606 1.388</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.216 0.495</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.202 0.463</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3047 -0.2679 0.914 0.7082 0.578 0.4054 -0.6369 0.7708 0.0136</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0013 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.09 -0.712 1.802</vector3>
                     <vector3 dictRef="g:coupling.g">-0.389 -0.254 0.643</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.363 -0.238 0.601</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</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">-0.3134 -0.6225 0.7171 0.9467 -0.2642 0.1844 0.0747 0.7367 0.6721</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0036 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.719 -0.478 1.197</vector3>
                     <vector3 dictRef="g:coupling.g">-0.257 -0.171 0.427</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.24 -0.159 0.399</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">0.9175 -0.0382 0.396 0.1936 0.9125 -0.3605 -0.3475 0.4074 0.8446</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0026 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.894 -1.361 3.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.676 -0.486 1.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.632 -0.454 1.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</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">0.8406 -0.5259 0.1294 0.4905 0.6378 -0.5938 0.2298 0.5626 0.7941</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.002 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.335 -0.268 0.604</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.096 0.215</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.089 0.201</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">-0.3608 0.7104 -0.6043 0.8796 0.0439 -0.4737 0.31 0.7024 0.6407</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0016 0.0037</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.073 -0.877 1.949</vector3>
                     <vector3 dictRef="g:coupling.g">-0.383 -0.313 0.695</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.358 -0.292 0.65</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">-0.5244 0.838 -0.1509 0.7647 0.3856 -0.5163 0.3745 0.3862 0.843</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0036 0.0079</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.29 -1.947 4.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.817 -0.695 1.512</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.764 -0.649 1.413</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">-0.411 0.121 0.9036 0.6194 0.7643 0.1793 0.6689 -0.6333 0.3891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0022 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.443 -0.3 0.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.158 -0.107 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.148 -0.1 0.248</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6112 0.6038 -0.5118 -0.1507 0.7236 0.6736 0.777 -0.3345 0.5332</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0043 0.0089</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.45 -2.287 4.737</vector3>
                     <vector3 dictRef="g:coupling.g">-0.874 -0.816 1.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.817 -0.763 1.58</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</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">0.4083 0.7587 0.5077 0.7275 0.0655 -0.6829 -0.5514 0.6482 -0.5253</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0019 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.208 -0.997 2.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.431 -0.356 0.787</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.403 -0.333 0.735</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">-0.3876 -0.5574 0.7342 0.8646 0.0565 0.4993 -0.3198 0.8283 0.4601</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0022 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.322 -0.299 0.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.107 0.222</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.108 -0.1 0.207</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4109 0.6696 -0.6187 0.777 0.0979 0.6219 -0.477 0.7362 0.4801</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.644 -0.508 1.153</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.181 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.17 0.384</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">0.7438 -0.2159 0.6326 0.6578 0.405 -0.6351 -0.1191 0.8885 0.4432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.598 -0.476 1.073</vector3>
                     <vector3 dictRef="g:coupling.g">-0.213 -0.17 0.383</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.199 -0.159 0.358</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7939 0.3518 -0.4959 0.4787 0.1412 0.8666 -0.3749 0.9253 0.0563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0014 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.752 -0.187 0.939</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 -0.067 0.335</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 -0.062 0.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</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">0.1543 -0.0706 0.9855 0.987 0.0561 -0.1505 -0.0447 0.9959 0.0784</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0014 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.015 -0.724 1.739</vector3>
                     <vector3 dictRef="g:coupling.g">-0.362 -0.258 0.62</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.339 -0.241 0.58</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">0.334 0.3228 0.8856 0.9237 0.0751 -0.3758 -0.1879 0.9435 -0.2731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0018 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.456 -0.981 2.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.52 -0.35 0.87</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.486 -0.327 0.813</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">0.1875 -0.1346 0.973 0.6224 0.7826 -0.0116 0.7599 -0.6077 -0.2305</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0023 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.545 -0.304 0.849</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.109 0.303</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.102 0.283</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">56</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">0.4499 0.893 -0.0148 0.4359 -0.2051 0.8763 0.7795 -0.4007 -0.4815</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.97 -0.916 1.885</vector3>
                     <vector3 dictRef="g:coupling.g">-0.346 -0.327 0.673</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.305 0.629</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">57</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">0.2402 0.0568 0.9691 0.1642 0.9815 -0.0982 0.9567 -0.1827 -0.2265</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0031 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.415 -1.635 4.05</vector3>
                     <vector3 dictRef="g:coupling.g">-0.862 -0.584 1.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.805 -0.545 1.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</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">0.9564 0.2921 7.0E-4 -0.2487 0.8152 -0.5231 -0.1534 0.5001 0.8523</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.121 -0.094 0.215</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.033 0.077</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.031 0.072</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">0.8953 -0.1513 0.419 0.3258 0.8639 -0.3842 -0.3039 0.4804 0.8227</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.365 -0.323 0.689</vector3>
                     <vector3 dictRef="g:coupling.g">-0.13 -0.115 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.122 -0.108 0.23</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</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">0.9521 0.305 0.021 0.1977 -0.6666 0.7187 -0.2332 0.6802 0.695</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.253 -0.229 0.482</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.082 0.172</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.076 0.161</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">61</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">-0.5723 -0.4246 0.7016 0.1477 0.7881 0.5975 0.8066 -0.4456 0.3884</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.139 -0.119 0.258</vector3>
                     <vector3 dictRef="g:coupling.g">-0.05 -0.043 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.046 -0.04 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</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">0.2492 0.9477 0.1992 -0.575 -0.0207 0.8179 0.7793 -0.3184 0.5397</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.437 -0.432 0.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.156 -0.154 0.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.146 -0.144 0.29</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">0.6269 0.6352 -0.4511 0.0242 0.5629 0.8262 0.7787 -0.5288 0.3375</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.396 -0.376 0.772</vector3>
                     <vector3 dictRef="g:coupling.g">-0.141 -0.134 0.276</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.132 -0.126 0.258</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">0.378 0.7793 -0.4998 0.9094 -0.4138 0.0425 0.1737 0.4705 0.8651</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.124 0.26</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.044 0.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.041 0.087</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</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">-0.4887 0.8484 -0.2036 0.8124 0.3573 -0.4609 0.3182 0.3906 0.8638</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.413 -0.398 0.81</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.142 0.289</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.133 0.27</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">0.6273 0.7344 -0.2592 0.7764 -0.6158 0.134 0.0612 0.2853 0.9565</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.535 -0.522 1.058</vector3>
                     <vector3 dictRef="g:coupling.g">-0.191 -0.186 0.377</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.179 -0.174 0.353</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">0.2253 0.3203 0.9201 0.3138 0.8703 -0.3797 0.9224 -0.3743 -0.0956</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.155 -0.127 0.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.055 -0.045 0.101</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.052 -0.042 0.094</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</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">0.048 -0.1458 0.9882 0.4342 0.894 0.1108 0.8995 -0.4237 -0.1062</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.398 -0.336 0.734</vector3>
                     <vector3 dictRef="g:coupling.g">-0.142 -0.12 0.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.133 -0.112 0.245</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">0.1799 -0.0679 0.9813 0.1537 0.9873 0.0401 0.9716 -0.1436 -0.1881</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.417 -0.39 0.807</vector3>
                     <vector3 dictRef="g:coupling.g">-0.149 -0.139 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.139 -0.13 0.269</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</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">0.6666 -0.6357 0.3893 0.7431 0.5253 -0.4145 0.059 0.5656 0.8226</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.079 0.16</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.028 0.057</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.026 0.054</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</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">0.2864 0.8199 -0.4957 0.9574 -0.2643 0.1161 0.0358 0.5078 0.8607</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.214 -0.208 0.422</vector3>
                     <vector3 dictRef="g:coupling.g">-0.076 -0.074 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.071 -0.07 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</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">-0.1548 0.7352 -0.6599 0.979 0.0243 -0.2025 0.1328 0.6774 0.7235</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.29 -0.266 0.556</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.095 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.097 -0.089 0.185</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</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">-0.2681 -0.3053 0.9137 0.1388 0.9263 0.3503 0.9533 -0.2208 0.206</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.127 -0.108 0.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.039 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.036 0.079</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</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">-0.2859 -0.4753 0.8321 0.0617 0.8574 0.511 0.9563 -0.1974 0.2158</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.275 0.561</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.098 0.2</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.092 0.187</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</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">-0.2346 -0.4266 0.8735 -0.0777 0.9039 0.4206 0.969 -0.0308 0.2452</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.593 -0.56 1.152</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.2 0.411</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.187 0.384</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</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">0.5284 -0.0503 0.8475 0.6815 -0.5703 -0.4587 0.5064 0.8199 -0.2671</matrix>
                     <vector3 dictRef="g:coupling.au">-3.048 1.3635 1.6845</vector3>
                     <vector3 dictRef="g:coupling.mhz">145.577 -65.125 -80.453</vector3>
                     <vector3 dictRef="g:coupling.g">51.946 -23.238 -28.708</vector3>
                     <vector3 dictRef="g:coupling.ten">48.559 -21.723 -26.836</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Ni</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">61</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7215 0.6835 -0.1106 0.2774 -0.139 0.9507 -0.6344 0.7166 0.2899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0415 -0.0049 0.0463</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.566 -0.652 6.219</vector3>
                     <vector3 dictRef="g:coupling.g">-1.986 -0.233 2.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.857 -0.218 2.074</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</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">0.4368 -0.3321 0.836 0.0138 0.9317 0.3629 0.8994 0.147 -0.4116</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0182 -0.009 0.0271</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.437 -1.201 3.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.87 -0.429 1.298</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.813 -0.401 1.214</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</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">0.0807 0.0455 0.9957 0.054 0.9973 -0.0499 0.9953 -0.0578 -0.078</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0198 -0.0119 0.0317</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.655 -1.6 4.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.947 -0.571 1.518</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.886 -0.534 1.419</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</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">0.9384 0.2666 -0.2199 0.2883 -0.2529 0.9235 -0.1906 0.93 0.3142</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0135 0.0042 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.817 0.563 1.254</vector3>
                     <vector3 dictRef="g:coupling.g">-0.648 0.201 0.447</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.606 0.188 0.418</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</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">0.986 -0.128 0.1073 0.1628 0.8794 -0.4473 -0.0371 0.4585 0.8879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0022 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.466 -1.178 3.644</vector3>
                     <vector3 dictRef="g:coupling.g">-0.88 -0.42 1.3</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.823 -0.393 1.215</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">82</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">0.9267 0.2752 -0.2558 0.2905 -0.0927 0.9524 -0.2384 0.9569 0.1658</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 0.003 0.0119</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.998 0.406 1.591</vector3>
                     <vector3 dictRef="g:coupling.g">-0.713 0.145 0.568</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.666 0.136 0.531</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">83</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">0.7901 0.1038 -0.6041 0.3169 0.7745 0.5475 -0.5247 0.624 -0.5791</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.002 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.943 -1.068 4.01</vector3>
                     <vector3 dictRef="g:coupling.g">-1.05 -0.381 1.431</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.982 -0.356 1.338</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">84</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">0.2879 -0.1581 0.9445 -0.3739 0.8894 0.2629 0.8816 0.4289 -0.1969</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0157 -0.0112 0.0269</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.106 -1.504 3.61</vector3>
                     <vector3 dictRef="g:coupling.g">-0.752 -0.537 1.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.703 -0.502 1.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">85</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">0.8921 0.3899 -0.2283 0.3788 -0.37 0.8483 -0.2463 0.8433 0.4778</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -7.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.714 -0.387 1.101</vector3>
                     <vector3 dictRef="g:coupling.g">-0.255 -0.138 0.393</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.238 -0.129 0.367</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">86</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">0.9 0.4068 -0.1566 0.1251 0.103 0.9868 -0.4175 0.9077 -0.0418</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -8.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.804 -0.408 1.212</vector3>
                     <vector3 dictRef="g:coupling.g">-0.287 -0.146 0.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.268 -0.136 0.404</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">87</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT700815.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec 10 04:04:39 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                              <atomArray count="32.0 53.0 1.0 2.0" elementType="C H Ni P"/>
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                           <scalar dataType="xsd:string">S2-1=0.</scalar>
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                           <scalar dataType="xsd:string">PG=C01 [X(C32H53Ni1P2)]</scalar>
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