<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Nov-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">70</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">184</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">187</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">861</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=Tight</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Pop=(ESP,Dipole,Regular,ReadRadii)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Integral=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/33=2)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/42=6)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Iop(6/50=1)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">gfinput</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-3" id="zmat" spinMultiplicity="4">
               <atomArray>
                  <atom elementType="Fe" id="a1" x3="-86.73055" y3="31.34949" z3="126.10329"/>
                  <atom elementType="O" id="a2" x3="-85.59893" y3="31.22292" z3="124.57255"/>
                  <atom elementType="O" id="a3" x3="-85.63666" y3="29.9784" z3="127.20358"/>
                  <atom elementType="O" id="a4" x3="-85.71729" y3="32.85578" z3="126.77407"/>
                  <atom elementType="N" id="a5" x3="-90.31887" y3="31.00107" z3="128.80044"/>
                  <atom elementType="C" id="a6" x3="-86.38347" y3="34.00736" z3="126.82706"/>
                  <atom elementType="C" id="a7" x3="-86.28155" y3="29.58641" z3="128.28688"/>
                  <atom elementType="C" id="a8" x3="-87.57237" y3="30.19547" z3="128.51923"/>
                  <atom elementType="C" id="a9" x3="-87.66596" y3="34.04931" z3="126.15971"/>
                  <atom elementType="C" id="a10" x3="-86.17994" y3="30.52617" z3="123.5850"/>
                  <atom elementType="C" id="a11" x3="-85.9011" y3="35.15487" z3="127.45339"/>
                  <atom elementType="N" id="a12" x3="-90.32529" y3="34.17011" z3="125.11665"/>
                  <atom elementType="C" id="a13" x3="-85.61957" y3="30.31188" z3="122.32755"/>
                  <atom elementType="C" id="a14" x3="-86.61263" y3="28.2324" z3="130.29545"/>
                  <atom elementType="O" id="a15" x3="-87.89421" y3="30.18547" z3="125.12883"/>
                  <atom elementType="N" id="a16" x3="-90.22198" y3="29.28176" z3="124.25582"/>
                  <atom elementType="C" id="a17" x3="-88.39247" y3="29.73212" z3="129.57509"/>
                  <atom elementType="C" id="a18" x3="-85.81803" y3="28.63428" z3="129.19944"/>
                  <atom elementType="C" id="a19" x3="-87.47325" y3="29.99446" z3="123.87571"/>
                  <atom elementType="C" id="a20" x3="-86.66788" y3="36.34232" z3="127.4765"/>
                  <atom elementType="O" id="a21" x3="-87.91594" y3="31.15727" z3="127.67403"/>
                  <atom elementType="O" id="a22" x3="-88.02421" y3="32.94867" z3="125.53495"/>
                  <atom elementType="C" id="a23" x3="-86.3489" y3="29.61814" z3="121.33859"/>
                  <atom elementType="C" id="a24" x3="-87.63311" y3="29.16757" z3="121.59617"/>
                  <atom elementType="C" id="a25" x3="-87.9211" y3="36.37508" z3="126.89496"/>
                  <atom elementType="C" id="a26" x3="-87.87975" y3="28.75618" z3="130.47188"/>
                  <atom elementType="O" id="a27" x3="-90.54456" y3="29.65159" z3="130.62442"/>
                  <atom elementType="C" id="a28" x3="-89.81663" y3="30.11983" z3="129.73024"/>
                  <atom elementType="C" id="a29" x3="-91.73961" y3="31.17814" z3="128.66058"/>
                  <atom elementType="C" id="a30" x3="-92.39101" y3="30.35976" z3="127.53115"/>
                  <atom elementType="O" id="a31" x3="-93.5767" y3="30.43598" z3="127.2746"/>
                  <atom elementType="O" id="a32" x3="-91.52311" y3="29.56642" z3="126.87615"/>
                  <atom elementType="C" id="a33" x3="-92.05189" y3="28.72637" z3="125.8196"/>
                  <atom elementType="C" id="a34" x3="-91.65056" y3="29.24356" z3="124.43406"/>
                  <atom elementType="C" id="a35" x3="-89.66349" y3="29.00109" z3="123.03269"/>
                  <atom elementType="C" id="a36" x3="-88.22883" y3="29.36128" z3="122.86728"/>
                  <atom elementType="O" id="a37" x3="-90.33808" y3="28.50946" z3="122.11288"/>
                  <atom elementType="C" id="a38" x3="-92.36792" y3="30.56695" z3="124.1049"/>
                  <atom elementType="O" id="a39" x3="-93.50921" y3="30.60796" z3="123.69445"/>
                  <atom elementType="C" id="a40" x3="-92.15242" y3="32.64087" z3="128.49173"/>
                  <atom elementType="O" id="a41" x3="-91.60895" y3="33.12275" z3="127.2380"/>
                  <atom elementType="C" id="a42" x3="-92.4528" y3="33.66492" z3="126.33991"/>
                  <atom elementType="O" id="a43" x3="-93.63892" y3="33.84851" z3="126.52197"/>
                  <atom elementType="C" id="a44" x3="-91.7506" y3="33.99195" z3="125.00959"/>
                  <atom elementType="C" id="a45" x3="-92.13902" y3="32.94797" z3="123.96407"/>
                  <atom elementType="O" id="a46" x3="-91.59743" y3="31.6513" z3="124.33161"/>
                  <atom elementType="C" id="a47" x3="-89.8510" y3="35.28722" z3="125.76912"/>
                  <atom elementType="O" id="a48" x3="-90.59575" y3="36.26437" z3="125.97169"/>
                  <atom elementType="C" id="a49" x3="-88.44724" y3="35.23141" z3="126.23873"/>
                  <atom elementType="H" id="a50" x3="-89.67481" y3="31.26448" z3="128.04952"/>
                  <atom elementType="H" id="a51" x3="-84.92508" y3="35.11918" z3="127.93299"/>
                  <atom elementType="H" id="a52" x3="-89.69665" y3="33.35754" z3="125.16568"/>
                  <atom elementType="H" id="a53" x3="-84.62696" y3="30.7020" z3="122.11579"/>
                  <atom elementType="H" id="a54" x3="-86.22861" y3="27.48907" z3="130.99044"/>
                  <atom elementType="H" id="a55" x3="-89.61978" y3="29.77077" z3="124.92319"/>
                  <atom elementType="H" id="a56" x3="-84.83627" y3="28.19353" z3="129.03771"/>
                  <atom elementType="H" id="a57" x3="-86.27055" y3="37.22532" z3="127.97132"/>
                  <atom elementType="H" id="a58" x3="-85.90324" y3="29.45971" z3="120.36007"/>
                  <atom elementType="H" id="a59" x3="-88.22215" y3="28.67713" z3="120.82875"/>
                  <atom elementType="H" id="a60" x3="-88.5407" y3="37.26475" z3="126.93803"/>
                  <atom elementType="H" id="a61" x3="-88.5223" y3="28.42428" z3="131.28029"/>
                  <atom elementType="H" id="a62" x3="-92.19349" y3="30.81245" z3="129.5892"/>
                  <atom elementType="H" id="a63" x3="-91.60473" y3="27.74373" z3="125.97493"/>
                  <atom elementType="H" id="a64" x3="-93.13682" y3="28.67069" z3="125.90888"/>
                  <atom elementType="H" id="a65" x3="-92.05169" y3="28.52998" z3="123.70914"/>
                  <atom elementType="H" id="a66" x3="-93.23641" y3="32.74407" z3="128.47792"/>
                  <atom elementType="H" id="a67" x3="-91.72034" y3="33.24737" z3="129.28946"/>
                  <atom elementType="H" id="a68" x3="-92.19776" y3="34.93568" z3="124.68407"/>
                  <atom elementType="H" id="a69" x3="-93.22327" y3="32.87391" z3="123.88304"/>
                  <atom elementType="H" id="a70" x3="-91.71166" y3="33.21778" z3="122.99532"/>
               </atomArray>
               <bondArray/>
               <formula concise="C30H21FeN3O15"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">698.1771000000001</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-3</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">4</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/30C.Fe.3N.15O.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;13;14;17;18;19;20;23;24;25;26;28;29;30;33;34;35;36;38;40;42;44;45;47;49;1;5;12;16;2;3;4;15;21;22;27;31;32;37;39;41;43;46;48;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70/rA:70nFeO0O0O0N0C0C0C0C0C0C0N0C0C0O0N0C0C0C0C0O0O0C0C0C0C0O0C0C0C0O0O0C0C0C0C0O0C0O0C0O0C0O0C0C0O0C0O0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-86.7305,31.3495,126.1033;-85.5989,31.2229,124.5726;-85.6367,29.9784,127.2036;-85.7173,32.8558,126.7741;-90.3189,31.0011,128.8004;-86.3835,34.0074,126.8271;-86.2815,29.5864,128.2869;-87.5724,30.1955,128.5192;-87.666,34.0493,126.1597;-86.1799,30.5262,123.585;-85.9011,35.1549,127.4534;-90.3253,34.1701,125.1167;-85.6196,30.3119,122.3276;-86.6126,28.2324,130.2954;-87.8942,30.1855,125.1288;-90.222,29.2818,124.2558;-88.3925,29.7321,129.5751;-85.818,28.6343,129.1994;-87.4732,29.9945,123.8757;-86.6679,36.3423,127.4765;-87.9159,31.1573,127.674;-88.0242,32.9487,125.5349;-86.3489,29.6181,121.3386;-87.6331,29.1676,121.5962;-87.9211,36.3751,126.895;-87.8798,28.7562,130.4719;-90.5446,29.6516,130.6244;-89.8166,30.1198,129.7302;-91.7396,31.1781,128.6606;-92.391,30.3598,127.5311;-93.5767,30.436,127.2746;-91.5231,29.5664,126.8761;-92.0519,28.7264,125.8196;-91.6506,29.2436,124.4341;-89.6635,29.0011,123.0327;-88.2288,29.3613,122.8673;-90.3381,28.5095,122.1129;-92.3679,30.5669,124.1049;-93.5092,30.608,123.6945;-92.1524,32.6409,128.4917;-91.6089,33.1228,127.238;-92.4528,33.6649,126.3399;-93.6389,33.8485,126.522;-91.7506,33.992,125.0096;-92.139,32.948,123.9641;-91.5974,31.6513,124.3316;-89.851,35.2872,125.7691;-90.5957,36.2644,125.9717;-88.4472,35.2314,126.2387;-89.6748,31.2645,128.0495;-84.9251,35.1192,127.933;-89.6967,33.3575,125.1657;-84.627,30.702,122.1158;-86.2286,27.4891,130.9904;-89.6198,29.7708,124.9232;-84.8363,28.1935,129.0377;-86.2706,37.2253,127.9713;-85.9032,29.4597,120.3601;-88.2221,28.6771,120.8287;-88.5407,37.2647,126.938;-88.5223,28.4243,131.2803;-92.1935,30.8124,129.5892;-91.6047,27.7437,125.9749;-93.1368,28.6707,125.9089;-92.0517,28.53,123.7091;-93.2364,32.7441,128.4779;-91.7203,33.2474,129.2895;-92.1978,34.9357,124.6841;-93.2233,32.8739,123.883;-91.7117,33.2178,122.9953;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=ENT_large_mk.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular,ReadRadii) Integra</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,32=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/15=24,20=100,28=1,33=2,42=6,50=1/1,2</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">partial charges</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101">Stoichiometry    C30H21FeN3O15(3-,4)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Framework group  C1[X(C30H21FeN3O15)]</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Deg. of freedom   204</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Full point group                 C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest Abelian subgroup         C1      NOp   1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Largest concise Abelian subgroup C1      NOp   1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">864</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">861</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1595</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">7846.2589053873</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">70</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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-3" id="mol.l202.orient" spinMultiplicity="4">
                        <atomArray>
                           <atom elementType="Fe" id="a1" x3="-2.375493" y3="-0.045745" z3="-0.376395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-3.427699" y3="1.221102" z3="-1.339576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-3.752119" y3="-0.237689" z3="1.158277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-3.141063" y3="-1.506976" z3="-1.388447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="0.9444" y3="-1.864305" z3="2.061465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="-2.285612" y3="-2.164046" z3="-2.168967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="-3.245877" y3="-0.870738" z3="2.200416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="-1.8821" y3="-1.33313" z3="2.068271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-0.981904" y3="-1.56594" z3="-2.35481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-2.926783" y3="2.460616" z3="-1.234903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-2.590465" y3="-3.355681" z3="-2.823791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="1.709062" y3="-0.625211" z3="-2.574593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H" id="a66" x3="4.137198" y3="-2.419178" z3="0.988024">
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                           <atom elementType="H" id="a69" x3="4.394298" y3="1.287191" z3="-1.718758">
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                           <atom elementType="H" id="a70" x3="3.017248" y3="1.737378" z3="-2.763911">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C30H21FeN3O15"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">698.1771000000001</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/30C.Fe.3N.15O.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6;7;8;9;10;11;13;14;17;18;19;20;23;24;25;26;28;29;30;33;34;35;36;38;40;42;44;45;47;49;1;5;12;16;2;3;4;15;21;22;27;31;32;37;39;41;43;46;48;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70/rA:70nFeO0O0O0N0C0C0C0C0C0C0N0C0C0O0N0C0C0C0C0O0O0C0C0C0C0O0C0C0C0O0O0C0C0C0C0O0C0O0C0O0C0O0C0C0O0C0O0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3755,-.0457,-.3764;-3.4277,1.2211,-1.3396;-3.7521,-.2377,1.1583;-3.1411,-1.507,-1.3884;.9444,-1.8643,2.0615;-2.2856,-2.164,-2.169;-3.2459,-.8707,2.2004;-1.8821,-1.3331,2.0683;-.9819,-1.5659,-2.3548;-2.9268,2.4606,-1.2349;-2.5905,-3.3557,-2.8238;1.7091,-.6252,-2.5746;-3.4478,3.5846,-1.8723;-3.2679,-1.7388,4.4859;-1.3853,1.4803,.2146;.7896,2.8417,.858;-1.2148,-1.8933,3.1832;-3.9188,-1.1094,3.4022;-1.7654,2.5955,-.4146;-1.6282,-4.0027,-3.6324;-1.329,-1.1622,.8757;-.7908,-.4091,-1.7587;-2.8005,4.832,-1.7448;-1.6319,4.9477,-1.0102;-.3595,-3.4717,-3.7674;-1.9395,-2.1083,4.3866;.8295,-2.5891,4.2203;.245,-2.1594,3.2091;2.3795,-1.7688,2.0896;2.9357,-.3397,2.2243;4.1283,-.1045,2.2263;1.9777,.5986,2.3402;2.4057,1.973,2.512;2.1772,2.7977,1.2409;.2568,3.9751,.2938;-1.0805,3.8261,-.3423;.8823,5.0482,.288;3.1339,2.3608,.1147;4.2848,2.74,.0502;3.0529,-2.4337,.8883;2.6714,-1.7055,-.3048;3.6448,-1.2253,-1.1013;4.8332,-1.4116,-.9376;3.0841,-.3555,-2.241;3.3375,1.1171,-1.9233;2.5562,1.5173,-.766;1.4054,-1.8207,-3.1887;2.2991,-2.4977,-3.7303;-.0093,-2.2552,-3.1249;.3984,-1.432,1.3111;-3.5818,-3.7855,-2.6953;.9449,-.2417,-2.0028;-4.3429,3.4819,-2.481;-3.8141,-1.912,5.4104;.2483,1.9819,.7358;-4.9529,-.7828,3.4931;-1.8892,-4.9318,-4.1336;-3.2139,5.7014,-2.2492;-1.0984,5.8899,-.9458;.4044,-3.9751,-4.3508;-1.4101,-2.5493,5.2244;2.711,-2.3003,2.9894;1.7841,2.3755,3.3128;3.4573,1.9925,2.7982;2.4842,3.8204,1.4761;4.1372,-2.4192,.988;2.6926,-3.4575,.7751;3.7079,-.596,-3.1067;4.3943,1.2872,-1.7188;3.0172,1.7374,-2.7639;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0698198 0.0628083 0.0595497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">42</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3712.29011891</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7805</scalar>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="13">O O O O O O O O V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="13">0.061253 0.066507 0.082306 0.084166 0.113116 0.117986 0.136585 0.137816 0.243867 0.245350 0.251832 0.256415 0.263820</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="13">2.747869 2.186519 1.630444 1.972387 4.890349 2.121037 1.924337 1.915869 4.849476 3.830852 2.092829 2.097533 1.811568</array>
                  </module>
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">beta</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="13">O O O O O V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="13">0.083644 0.103897 0.110677 0.136605 0.138800 0.244663 0.251813 0.256192 0.258443 0.264949 0.274393 0.281789 0.285420</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="13">1.586888 4.561923 2.113939 2.537374 1.917279 2.125801 2.093345 2.189563 3.168229 5.085969 3.623317 3.088331 2.847656</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.688686703255D+03</scalar>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="70">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="70">Fe O O O N C C C C C C N C C O N C C C C O O C C C C O C C C O O C C C C O C O C O C O C C O C O C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="70">57 17 17 17 14 13 13 13 13 13 13 14 13 13 17 14 13 13 13 13 17 17 13 13 13 13 17 13 13 13 17 17 13 13 13 13 17 13 17 13 17 13 17 13 13 17 13 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">0.34465 0.01197 0.09527 0.01900 0.00075 -0.00085 -0.00535 -0.00039 -0.00500 -0.00046 -0.00091 0.00254 0.00231 0.00057 0.00922 -0.00046 -0.00194 0.00628 0.00063 -0.00036 0.01544 0.08507 -0.00054 0.00076 0.00081 0.00061 0.00002 0.00043 0.00006 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00014 0.00137 0.00023 0.00003 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00022 0.00007 -0.00000 -0.00013 0.00020 0.00322 -0.00000 0.00001 -0.00012 -0.00027 0.00018 0.00006 -0.00011 -0.00006 -0.00008 -0.00024 0.00007 -0.00011 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00004 -0.00000 -0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">16.66265 -2.41847 -19.25005 -3.83984 0.08024 -0.31715 -2.00406 -0.14482 -1.87463 -0.17357 -0.34107 0.27321 0.86442 0.21372 -1.86298 -0.04945 -0.72692 2.35358 0.23438 -0.13616 -3.12005 -17.18919 -0.20123 0.28392 0.30499 0.22946 -0.00348 0.16174 0.02300 0.00227 0.00047 0.00097 0.00210 -0.00976 -0.05141 0.51335 -0.04687 0.01198 0.00059 -0.00207 0.00137 0.00690 -0.00227 0.08118 0.02514 0.00047 -0.04822 -0.04049 1.20515 -0.00190 0.01567 -0.17919 -0.40914 0.27146 0.08400 -0.16409 -0.08711 -0.11407 -0.36018 0.10253 -0.16914 0.00054 -0.00022 0.00123 -0.02415 -0.00063 -0.00014 0.06511 -0.00260 -0.00039</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">5.94565 -0.86297 -6.86890 -1.37015 0.02863 -0.11317 -0.71510 -0.05168 -0.66891 -0.06193 -0.12170 0.09749 0.30845 0.07626 -0.66476 -0.01765 -0.25938 0.83982 0.08363 -0.04859 -1.11331 -6.13353 -0.07180 0.10131 0.10883 0.08188 -0.00124 0.05771 0.00821 0.00081 0.00017 0.00035 0.00075 -0.00348 -0.01834 0.18318 -0.01673 0.00427 0.00021 -0.00074 0.00049 0.00246 -0.00081 0.02897 0.00897 0.00017 -0.01720 -0.01445 0.43003 -0.00068 0.00559 -0.06394 -0.14599 0.09686 0.02997 -0.05855 -0.03108 -0.04070 -0.12852 0.03659 -0.06035 0.00019 -0.00008 0.00044 -0.00862 -0.00022 -0.00005 0.02323 -0.00093 -0.00014</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="70">5.55806 -0.80671 -6.42113 -1.28083 0.02676 -0.10579 -0.66848 -0.04831 -0.62531 -0.05790 -0.11377 0.09113 0.28834 0.07129 -0.62142 -0.01650 -0.24248 0.78507 0.07818 -0.04542 -1.04074 -5.73370 -0.06712 0.09471 0.10173 0.07654 -0.00116 0.05395 0.00767 0.00076 0.00016 0.00032 0.00070 -0.00325 -0.01715 0.17124 -0.01564 0.00399 0.00020 -0.00069 0.00046 0.00230 -0.00076 0.02708 0.00839 0.00016 -0.01608 -0.01351 0.40199 -0.00063 0.00523 -0.05977 -0.13647 0.09055 0.02802 -0.05473 -0.02906 -0.03805 -0.12014 0.03420 -0.05642 0.00018 -0.00007 0.00041 -0.00806 -0.00021 -0.00005 0.02172 -0.00087 -0.00013</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">0.8095 0.179 0.5591 -0.1289 0.9833 -0.1282 -0.5728 0.0317 0.8191</matrix>
                     <vector3 dictRef="g:coupling.au">-2.6424 -2.0086 4.651</vector3>
                     <vector3 dictRef="g:coupling.mhz">-45.747 -34.774 80.521</vector3>
                     <vector3 dictRef="g:coupling.g">-16.324 -12.408 28.732</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.26 -11.599 26.859</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Fe</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">57</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8562 0.0327 0.5155 0.0066 0.9972 -0.0742 -0.5165 0.0669 0.8536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1069 -0.064 0.171</vector3>
                     <vector3 dictRef="g:coupling.mhz">7.738 4.633 -12.37</vector3>
                     <vector3 dictRef="g:coupling.g">2.761 1.653 -4.414</vector3>
                     <vector3 dictRef="g:coupling.ten">2.581 1.545 -4.126</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5752 -0.512 0.638 0.3309 0.8589 0.3909 0.7481 0.0137 -0.6634</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2694 -0.1126 0.382</vector3>
                     <vector3 dictRef="g:coupling.mhz">19.491 8.148 -27.639</vector3>
                     <vector3 dictRef="g:coupling.g">6.955 2.907 -9.862</vector3>
                     <vector3 dictRef="g:coupling.ten">6.501 2.718 -9.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8796 -0.0859 0.4679 -0.3652 0.5083 0.7799 0.3048 0.8569 -0.4158</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0942 -0.0329 0.1272</vector3>
                     <vector3 dictRef="g:coupling.mhz">6.82 2.382 -9.202</vector3>
                     <vector3 dictRef="g:coupling.g">2.433 0.85 -3.283</vector3>
                     <vector3 dictRef="g:coupling.ten">2.275 0.795 -3.069</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5972 0.7588 -0.2601 -0.3162 0.5207 0.793 0.7372 -0.3913 0.5509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0045 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.186 -0.174 0.359</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.062 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.058 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.097 -0.6181 0.7801 0.9912 0.1306 -0.0198 -0.0896 0.7752 0.6254</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0285 -0.0083 0.0367</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.818 -1.111 4.929</vector3>
                     <vector3 dictRef="g:coupling.g">-1.362 -0.397 1.759</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.274 -0.371 1.644</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">0.2748 0.8889 0.3666 0.9581 -0.2854 -0.0261 -0.0815 -0.3583 0.93</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0348 -0.0108 0.0456</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.674 -1.451 6.126</vector3>
                     <vector3 dictRef="g:coupling.g">-1.668 -0.518 2.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.559 -0.484 2.043</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3454 0.86 0.3756 0.929 -0.2566 -0.2668 0.133 -0.4411 0.8875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0258 -0.0082 0.034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.467 -1.094 4.561</vector3>
                     <vector3 dictRef="g:coupling.g">-1.237 -0.39 1.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.157 -0.365 1.522</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3336 -0.5664 0.7536 0.8708 0.4914 -0.0162 -0.3611 0.6617 0.6571</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0297 -0.0107 0.0404</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.99 -1.432 5.422</vector3>
                     <vector3 dictRef="g:coupling.g">-1.424 -0.511 1.935</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.331 -0.478 1.808</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">-0.5892 0.131 0.7973 0.7744 0.373 0.511 -0.2305 0.9185 -0.3212</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0255 -0.0185 0.044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.425 -2.477 5.902</vector3>
                     <vector3 dictRef="g:coupling.g">-1.222 -0.884 2.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.143 -0.826 1.969</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</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">0.962 0.1039 -0.2525 -0.1859 0.9266 -0.3269 0.2 0.3614 0.9107</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0087 -9.0E-4 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.174 -0.12 1.294</vector3>
                     <vector3 dictRef="g:coupling.g">-0.419 -0.043 0.462</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.391 -0.04 0.432</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.5266 0.3386 0.7798 0.0065 0.9156 -0.4019 0.8501 -0.2167 -0.48</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0061 -0.0056 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.237 -0.215 0.452</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.077 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.072 0.151</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7811 0.4405 0.4426 -0.1405 0.8146 -0.5627 -0.6084 0.3773 0.6982</matrix>
                     <vector3 dictRef="g:coupling.au">-0.014 0.0024 0.0117</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.88 0.315 1.564</vector3>
                     <vector3 dictRef="g:coupling.g">-0.671 0.113 0.558</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.627 0.105 0.522</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2962 0.8807 0.3697 0.955 -0.2798 -0.0984 -0.0168 -0.3822 0.9239</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0013 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.942 -0.179 1.121</vector3>
                     <vector3 dictRef="g:coupling.g">-0.336 -0.064 0.4</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.314 -0.06 0.374</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8288 -0.2794 0.4848 0.4292 0.8733 -0.2304 -0.359 0.399 0.8437</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0807 -0.0383 0.119</vector3>
                     <vector3 dictRef="g:coupling.mhz">5.838 2.772 -8.61</vector3>
                     <vector3 dictRef="g:coupling.g">2.083 0.989 -3.072</vector3>
                     <vector3 dictRef="g:coupling.ten">1.947 0.925 -2.872</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4656 0.7854 -0.4079 -0.5152 0.1342 0.8465 0.7196 0.6042 0.3422</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0036 0.0082</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.178 -0.139 0.317</vector3>
                     <vector3 dictRef="g:coupling.g">-0.064 -0.049 0.113</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.06 -0.046 0.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4295 0.8066 0.4061 0.8668 -0.2421 -0.4359 0.2532 -0.5392 0.8032</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0047 0.0099</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.7 -0.626 1.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.25 -0.223 0.473</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.234 -0.209 0.442</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8925 -0.4084 0.1916 0.2948 0.8495 0.4375 -0.3414 -0.334 0.8786</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0134 0.0012 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.799 0.157 1.641</vector3>
                     <vector3 dictRef="g:coupling.g">-0.642 0.056 0.586</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.6 0.052 0.548</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">-0.1203 0.0307 0.9923 0.9633 -0.2381 0.1241 0.2401 0.9708 -9.0E-4</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0232 -0.0192 0.0424</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.113 -2.581 5.694</vector3>
                     <vector3 dictRef="g:coupling.g">-1.111 -0.921 2.032</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.038 -0.861 1.899</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9831 -0.0303 0.1807 0.1492 0.7052 -0.6931 -0.1065 0.7083 0.6978</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0021 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.47 -0.278 0.747</vector3>
                     <vector3 dictRef="g:coupling.g">-0.168 -0.099 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.157 -0.093 0.249</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</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">0.8464 0.2878 -0.4481 0.1944 0.6163 0.7631 -0.4958 0.733 -0.4657</matrix>
                     <vector3 dictRef="g:coupling.au">-0.032 -0.0062 0.0382</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.314 0.449 -2.764</vector3>
                     <vector3 dictRef="g:coupling.g">0.826 0.16 -0.986</vector3>
                     <vector3 dictRef="g:coupling.ten">0.772 0.15 -0.922</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3808 0.8682 0.3183 0.492 -0.4817 0.7252 0.7829 -0.1196 -0.6106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.203 -0.1054 0.3084</vector3>
                     <vector3 dictRef="g:coupling.mhz">14.691 7.625 -22.315</vector3>
                     <vector3 dictRef="g:coupling.g">5.242 2.721 -7.963</vector3>
                     <vector3 dictRef="g:coupling.ten">4.9 2.543 -7.444</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6158 0.2991 0.7289 0.7824 -0.123 -0.6105 -0.0929 0.9462 -0.3098</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -0.0022 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.453 -0.296 0.749</vector3>
                     <vector3 dictRef="g:coupling.g">-0.162 -0.106 0.267</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.151 -0.099 0.25</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8357 -0.0908 0.5417 0.2337 0.9513 -0.2012 -0.497 0.2947 0.8162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0082 8.0E-4 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.101 0.105 0.997</vector3>
                     <vector3 dictRef="g:coupling.g">-0.393 0.037 0.356</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 0.035 0.332</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">0.8995 0.4349 -0.0432 0.3414 -0.6374 0.6908 -0.2729 0.6361 0.7217</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -2.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.625 -0.031 0.656</vector3>
                     <vector3 dictRef="g:coupling.g">-0.223 -0.011 0.234</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.209 -0.01 0.219</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.945 -0.2319 -0.2308 0.2828 0.2242 0.9326 0.1645 0.9466 -0.2774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 0.0019 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.856 0.254 0.602</vector3>
                     <vector3 dictRef="g:coupling.g">-0.305 0.091 0.215</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.286 0.085 0.201</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0078 0.891 0.4539 0.8374 0.2539 -0.4841 0.5466 -0.3764 0.7481</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0013 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.198 0.097 -0.295</vector3>
                     <vector3 dictRef="g:coupling.g">0.071 0.035 -0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">0.066 0.032 -0.098</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3215 0.9025 0.2867 0.7681 -0.0715 -0.6363 0.5537 -0.4248 0.7162</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0037 -0.0036 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.494 -0.477 0.97</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.17 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.159 0.324</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0993 0.9031 0.4177 -0.5191 -0.3111 0.7961 0.8489 -0.2959 0.438</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0024 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.33 -0.318 0.648</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.113 0.231</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.106 0.216</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">-0.0874 0.9565 0.2783 -0.4368 -0.2879 0.8522 0.8953 -0.0471 0.443</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.002 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.282 -0.273 0.554</vector3>
                     <vector3 dictRef="g:coupling.g">-0.101 -0.097 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.091 0.185</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">-0.3119 0.5342 0.7857 0.2076 0.8453 -0.4923 0.9272 -0.0095 0.3745</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.095 0.085 -0.18</vector3>
                     <vector3 dictRef="g:coupling.g">0.034 0.03 -0.064</vector3>
                     <vector3 dictRef="g:coupling.ten">0.032 0.028 -0.06</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">31</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0612 0.9879 -0.1425 -0.5386 0.0875 0.838 0.8403 0.128 0.5267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.003 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.225 0.219 -0.444</vector3>
                     <vector3 dictRef="g:coupling.g">0.08 0.078 -0.158</vector3>
                     <vector3 dictRef="g:coupling.ten">0.075 0.073 -0.148</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.475 -0.1259 0.8709 -0.3566 0.9324 -0.0598 0.8045 0.3389 0.4878</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.002 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.274 -0.272 0.546</vector3>
                     <vector3 dictRef="g:coupling.g">-0.098 -0.097 0.195</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.091 0.182</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">-0.5112 0.3487 0.7855 -0.2979 0.7855 -0.5425 0.8062 0.5113 0.2977</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0024 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.32 -0.317 0.637</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.113 0.227</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.106 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</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">0.7497 -0.5586 0.3549 -0.3954 0.0519 0.917 0.5306 0.8278 0.182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0025 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.587 -0.33 0.917</vector3>
                     <vector3 dictRef="g:coupling.g">-0.21 -0.118 0.327</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.196 -0.11 0.306</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</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">0.7828 -0.2819 0.5548 -0.5643 0.054 0.8238 0.2622 0.9579 0.1168</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 0.0022 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.322 0.298 1.024</vector3>
                     <vector3 dictRef="g:coupling.g">-0.472 0.106 0.365</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.441 0.1 0.341</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">0.7172 -0.5577 0.4178 0.6634 0.73 -0.1642 -0.2134 0.3949 0.8936</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 7.0E-4 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.375 -0.047 -0.328</vector3>
                     <vector3 dictRef="g:coupling.g">0.134 -0.017 -0.117</vector3>
                     <vector3 dictRef="g:coupling.ten">0.125 -0.016 -0.109</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">37</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3406 0.857 -0.3866 -0.2314 0.3222 0.918 0.9113 0.4021 0.0885</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.267 -0.259 0.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.092 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.086 0.175</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.3925 0.9077 0.1483 7.0E-4 -0.1609 0.987 0.9197 0.3875 0.0625</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0011 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.086 0.081 -0.167</vector3>
                     <vector3 dictRef="g:coupling.g">0.031 0.029 -0.06</vector3>
                     <vector3 dictRef="g:coupling.ten">0.029 0.027 -0.056</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3585 0.9165 0.1775 -0.2699 -0.0803 0.9595 0.8937 -0.3919 0.2185</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.267 -0.256 0.523</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.091 0.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.085 0.174</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">0.3023 0.9404 0.1558 -0.0827 -0.137 0.9871 0.9496 -0.3113 0.0363</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0028 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.216 0.205 -0.421</vector3>
                     <vector3 dictRef="g:coupling.g">0.077 0.073 -0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">0.072 0.068 -0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2128 0.8145 0.5397 -0.0287 -0.5469 0.8367 0.9767 -0.1935 -0.093</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0019 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.256 -0.249 0.505</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.089 0.18</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.086 -0.083 0.169</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">0.142 0.4667 0.873 0.1519 0.8612 -0.4851 0.9781 -0.2015 -0.0514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.087 0.069 -0.156</vector3>
                     <vector3 dictRef="g:coupling.g">0.031 0.025 -0.056</vector3>
                     <vector3 dictRef="g:coupling.ten">0.029 0.023 -0.052</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">43</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1018 0.8748 -0.4737 0.2421 0.4836 0.8411 0.9649 -0.029 -0.261</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.348 -0.316 0.664</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 -0.113 0.237</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 -0.105 0.221</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">0.31 -0.4674 0.8279 -0.0636 0.8587 0.5086 0.9486 0.2103 -0.2365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.002 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.279 -0.265 0.544</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.094 0.194</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.088 0.181</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">45</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2553 -0.6529 0.7132 -0.1867 0.6904 0.6989 0.9487 0.3115 -0.0544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.23 0.219 -0.449</vector3>
                     <vector3 dictRef="g:coupling.g">0.082 0.078 -0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">0.077 0.073 -0.15</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.552 0.8018 0.2288 0.3462 -0.47 0.812 0.7586 -0.369 -0.537</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0031 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.539 -0.42 0.959</vector3>
                     <vector3 dictRef="g:coupling.g">-0.192 -0.15 0.342</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.18 -0.14 0.32</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">0.6123 0.7495 0.2518 -0.5167 0.6203 -0.5901 -0.5985 0.2312 0.767</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 9.0E-4 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.261 -0.069 -0.192</vector3>
                     <vector3 dictRef="g:coupling.g">0.093 -0.025 -0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">0.087 -0.023 -0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.7738 0.6125 0.1615 0.2907 -0.57 0.7685 -0.5628 0.5477 0.6191</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0104 -0.0029 0.0132</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.392 -0.384 1.776</vector3>
                     <vector3 dictRef="g:coupling.g">-0.497 -0.137 0.634</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.464 -0.128 0.592</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.2728 0.9187 0.2856 -0.5529 -0.0933 0.828 0.7873 -0.3838 0.4825</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0093 0.0192</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.26 -4.976 10.236</vector3>
                     <vector3 dictRef="g:coupling.g">-1.877 -1.776 3.653</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.755 -1.66 3.414</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.0255 -0.539 0.8419 0.9547 -0.2366 -0.1805 0.2965 0.8084 0.5085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0043 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.438 -2.268 4.706</vector3>
                     <vector3 dictRef="g:coupling.g">-0.87 -0.809 1.679</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1675 0.8643 -0.4742 0.328 0.5025 0.7999 0.9297 -0.0216 -0.3677</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0099 0.021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.886 -5.293 11.179</vector3>
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                     <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">-0.4819 0.2365 0.8437 0.7303 0.6405 0.2376 -0.4842 0.7306 -0.4814</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0041 0.0084</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3108 0.8786 0.3625 0.9298 -0.3602 0.0757 -0.1971 -0.3135 0.9289</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0017 0.0038</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0092 0.0189</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0045 0.0097</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.6294 -0.4438 0.6379 0.7755 0.4103 -0.4798 -0.0487 0.7967 0.6024</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4406 0.2206 0.8702 0.8846 0.2718 0.379 -0.1529 0.9367 -0.3149</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.078 -0.992 2.069</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0019 0.0043</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                     <vector3 dictRef="g:coupling.au">-0.002 -0.0019 0.0039</vector3>
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                  </module>
                  <module cmlx:templateRef="atom">
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                  </module>
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                  </module>
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                  </module>
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                  </module>
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                  </module>
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                  </module>
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                  </module>
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                  </module>
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                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
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